4-[(tert-butoxy)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid

• ChemBase ID: 37866
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c1(ccc2c(c1)CN(CCO2)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-6-7-20-12-5-4-10(13(17)18)8-11(12)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
• InChIKey: DSHOQJKFXSQKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
• Synonyms: 4-(tert-Butoxycarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid

Database IDs

• MDL Number: MFCD12028381
• PubChem SID: 161001173
• PubChem CID: 25220749

CALCULATED PROPERTIES

• Acid pKa: 4.3177943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9352675
• LogD (pH = 7.4): -0.80679226
• Log P: 2.1431744
• Molar Refractivity: 76.0515 cm^3
• Polarizability: 29.295338 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false