tert-butyl 3-oxoazepane-1-carboxylate

• ChemBase ID: 67527
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(CC(=O)CCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12/h4-8H2,1-3H3
• InChIKey: HMWANNJNYUPZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxoazepane-1-carboxylate
• Synonyms: tert-Butyl 3-oxoazepane-1-carboxylate

Database IDs

• CAS Number: 870842-23-2
• MDL Number: MFCD08443803
• PubChem SID: 162033262
• PubChem CID: 22831870

CALCULATED PROPERTIES

• Acid pKa: 18.76377
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5694951
• LogD (pH = 7.4): 1.5694951
• Log P: 1.5694951
• Molar Refractivity: 56.8205 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%