tert-butyl decahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase ID: 247318
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C(=O)(N1CC2C(NCC1)CCCC2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC2C(C1)CCCC2)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h11-12,15H,4-10H2,1-3H3
• InChIKey: HRQAUZRRQQJTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl decahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl decahydro-1,4-benzodiazepine-4-carboxylate
• Synonyms: tert-butyl decahydro-1H-1,4-benzodiazepine-4-carboxylate

Database IDs

• MDL Number: MFCD22033469
• PubChem SID: 164303228
• PubChem CID: 71695394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0201008
• LogD (pH = 7.4): 0.4580081
• Log P: 2.0136096
• Molar Refractivity: 71.4673 cm^3
• Polarizability: 28.48516 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.37

Product Information

• Purity: 95%