methyl 3-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-3-oxopropanoate

• ChemBase ID: 62039
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: N1(C(=O)CC(C1)C(=O)CC(=O)OC)C1CCCCC1
• Canonical SMILES: COC(=O)CC(=O)C1CC(=O)N(C1)C1CCCCC1
• InChI: InChI=1S/C14H21NO4/c1-19-14(18)8-12(16)10-7-13(17)15(9-10)11-5-3-2-4-6-11/h10-11H,2-9H2,1H3
• InChIKey: RYLLRMCRYCDGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-3-oxopropanoate
• Synonyms: 3-(1-Cyclohexyl-5-oxo-pyrrolidin-3-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD16621798
• PubChem SID: 162027778
• PubChem CID: 46949921

CALCULATED PROPERTIES

• Acid pKa: 11.334972
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4230692
• LogD (pH = 7.4): 1.4230202
• Log P: 1.1897373
• Molar Refractivity: 68.919 cm^3
• Polarizability: 27.161469 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false