tert-butyl 3,6-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase ID: 285872
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(NCC1C)cccc2C
• Canonical SMILES: CC1CNc2c(CN1C(=O)OC(C)(C)C)c(C)ccc2
• InChI: InChI=1S/C16H24N2O2/c1-11-7-6-8-14-13(11)10-18(12(2)9-17-14)15(19)20-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3
• InChIKey: IWNBBUBIFSJTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,6-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• Synonyms: tert-butyl 3,6-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

Database IDs

• MDL Number: MFCD21334171
• PubChem SID: 180671403
• PubChem CID: 73994778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.036397
• LogD (pH = 7.4): 3.0459146
• Log P: 3.0460372
• Molar Refractivity: 81.9859 cm^3
• Polarizability: 30.973526 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.043

Product Information

• Purity: 95%