benzyl 2-oxopyrrolidine-1-carboxylate

• ChemBase ID: 144403
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1ccc(cc1)COC(=O)N1CCCC1=O
• Canonical SMILES: O=C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-7-4-8-13(11)12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: DVMZKGUWEAXMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-oxopyrrolidine-1-carboxylate
• Synonyms: 1-(Benzyloxycarbonyl)-2-pyrrolidinone; N-Benzyloxycarbonylpyrrolidin-2-one; 1-Z-2-Pyrrolidinone

Database IDs

• CAS Number: 14468-80-5
• MDL Number: MFCD12827413
• PubChem SID: 162238618
• PubChem CID: 10932936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7527633
• LogD (pH = 7.4): 1.7527633
• Log P: 1.7527633
• Molar Refractivity: 58.06 cm^3
• Polarizability: 22.634409 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13NO3

DETAILS

Sigma Aldrich - 737526

Packaging
1, 5 g in glass bottle