benzyl N-(2-oxoazepan-3-yl)carbamate

• ChemBase ID: 289655
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: O=C(OCc1ccccc1)NC1C(=O)NCCCC1
• Canonical SMILES: O=C(NC1CCCCNC1=O)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O3/c17-13-12(8-4-5-9-15-13)16-14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)(H,16,18)
• InChIKey: ZFWYCTUOFGJWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-oxoazepan-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(2-oxoazepan-3-yl)carbamate
• Synonyms: Benzyl (2-oxoazepan-3-yl)carbamate; benzyl 2-oxoazepan-3-ylcarbamate

Database IDs

• CAS Number: 108875-45-2
• PubChem SID: 180675186
• PubChem CID: 13848700

CALCULATED PROPERTIES

• Acid pKa: 13.449113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4941912
• LogD (pH = 7.4): 1.4941908
• Log P: 1.4941912
• Molar Refractivity: 70.2896 cm^3
• Polarizability: 27.454065 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%