Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 134003-84-2 | MDL No. : | MFCD01321293 |
Formula : | C10H18N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UXAWXZDXVOYLII-HTQZYQBOSA-N |
M.W : | 198.26 | Pubchem ID : | 11860399 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.2 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 2.46 |
Log Po/w (XLOGP3) : | 0.72 |
Log Po/w (WLOGP) : | 0.21 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | 0.39 |
Consensus Log Po/w : | 0.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.32 |
Solubility : | 9.38 mg/ml ; 0.0473 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.17 |
Solubility : | 13.4 mg/ml ; 0.0674 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.09 |
Solubility : | 16.0 mg/ml ; 0.0809 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
![]() |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93.4% | With hydrogen In ethanol for 16 h; | Example 15B tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate The product from Example 15A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H2 atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4 percent) of the title compound. 1H NMR (DMSO-d6, MHz) δ 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50, 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 (d, J=10.17 Hz, H); MS (DCI/NH3) m/z 199 (M+H)+, 216 (M+NH4)+. |
93.4% | With hydrogen In ethanol for 16 h; | The product from Example 15A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H2 atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4percent) of the title compound. 1H NMR (DMSO-d6, MHz) δ 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50, 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 (d, J=10.17 Hz, H); MS (DCIINH3) m/z 199 (M+H)+, 216 (M+NH4)+. |
93.4% | With hydrogen In ethanol for 16 h; | Example 25B tert-butyl(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate The product from Example 25A (2 g, 6.9 mmol) in 50 mL of EtOH was treated with 10percent Pd/C (150 mg) under an H2 atmosphere (1 atm) for 16 hours. The mixture was filtered and the solvent was evaporated under reduced pressure to yield 1.28 g (93.4percent) of the title compound. 1H NMR (DMSO-d6, MHz) δ 1.39 (s, 9H), 1.54 (d, J=5.6 Hz, 1H), 1.58 (t, J=9.5 Hz, H), 2.70-2.81 (M, 2H), 3.50 (dd, J=1.02, 10.50. 1H), 3.17 (m, 1H), 3.50 (s, 1H), 4.17 ppm (d, J=10.17 Hz, H); MS (DCl/NH3) m/z 199 (M+H)+, 216 (M+NH4)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With ammonia In water at 65℃; for 16 h; | Step B: (2R,5R)-2,5-Diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester. A heterogeneous mixture of (4S,2R)-4-methanesulfonyloxy-2-methanesulfonyloxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester (1 g, 2.7 mmol) in ammonium hydroxide (27 wt percent solution in water, 10 mL) was warmed to 65° C. in a sealed tube for 16 h during which time the mixture became homogeneous. The aqueous was extracted with CH2Cl2 (2.x.) and the combined organics were dried over Na2SO4, filtered, and concentrated to provide the title compound as a yellow solid that was used directly in subsequent steps (350 mg, 66percent). MS (ESI): mass calcd. for C10H18N2O2, 198.1; m/z found, 199.0 [M+H]+. 1H NMR (400 MHz, CDCl3): 4.48-4.27 (m, 1H), 3.70 (s, 1H), 3.41-3.30 (m, 1H), 3.22-3.11 (m, 1H), 3.08-2.95 (m, 2H), 1.80-1.65 (m, 2H), 1.48 (s, 9H). |
[ 149771-44-8 ]
tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
Similarity: 0.98
[ 201162-53-0 ]
tert-Butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
Similarity: 0.98
[ 1010446-31-7 ]
(S)-tert-Butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate
Similarity: 0.98
[ 1277168-52-1 ]
(3aR,7aR)-rel-tert-Butyl hexahydro-1H-pyrrolo[3,2-b]pyridine-4(2H)-carboxylate
Similarity: 0.96
[ 147081-59-2 ]
(S)-tert-Butyl 3-(methylamino)pyrrolidine-1-carboxylate
Similarity: 0.96
[ 149771-44-8 ]
tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
Similarity: 0.98
[ 201162-53-0 ]
tert-Butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
Similarity: 0.98
[ 1010446-31-7 ]
(S)-tert-Butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate
Similarity: 0.98
[ 1277168-52-1 ]
(3aR,7aR)-rel-tert-Butyl hexahydro-1H-pyrrolo[3,2-b]pyridine-4(2H)-carboxylate
Similarity: 0.96
[ 147081-59-2 ]
(S)-tert-Butyl 3-(methylamino)pyrrolidine-1-carboxylate
Similarity: 0.96
[ 149771-44-8 ]
tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
Similarity: 0.98
[ 201162-53-0 ]
tert-Butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
Similarity: 0.98
[ 1277168-52-1 ]
(3aR,7aR)-rel-tert-Butyl hexahydro-1H-pyrrolo[3,2-b]pyridine-4(2H)-carboxylate
Similarity: 0.96
[ 132414-81-4 ]
5-Boc-hexahydropyrrolo[3,4-b]pyrrole
Similarity: 0.94
[ 1262407-18-0 ]
tert-Butyl 3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
Similarity: 0.94