tert-butyl 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate

• ChemBase ID: 285969
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)OC(C)(C)C)c2c(NCC(C1)C)cccc2
• Canonical SMILES: CC1CNc2c(N(C1)C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H22N2O2/c1-11-9-16-12-7-5-6-8-13(12)17(10-11)14(18)19-15(2,3)4/h5-8,11,16H,9-10H2,1-4H3
• InChIKey: AMLTVONAVNZBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-1-carboxylate
• Synonyms: tert-butyl 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carboxylate

Database IDs

• MDL Number: MFCD21602677
• PubChem SID: 180671500
• PubChem CID: 73994790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5784898
• LogD (pH = 7.4): 2.5886781
• Log P: 2.5888095
• Molar Refractivity: 76.9727 cm^3
• Polarizability: 29.197964 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%