ethyl 3-(2-oxoazepan-1-yl)propanoate

• ChemBase ID: 58325
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1CCN(C(=O)CC1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C11H19NO3/c1-2-15-11(14)7-9-12-8-5-3-4-6-10(12)13/h2-9H2,1H3
• InChIKey: DRDLVODRPFYVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-oxoazepan-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(2-oxoazepan-1-yl)propanoate
• Synonyms: Ethyl 3-(2-oxoazepan-1-yl)propanoate

Database IDs

• MDL Number: MFCD11652348
• PubChem SID: 162063088
• PubChem CID: 14922094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7509013
• LogD (pH = 7.4): 0.7509021
• Log P: 0.7509022
• Molar Refractivity: 56.6583 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false