methyl 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate

• ChemBase ID: 82707
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1(C(=O)CC(C1)C(=O)OC)Cc1cccs1
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)Cc1cccs1
• InChI: InChI=1S/C11H13NO3S/c1-15-11(14)8-5-10(13)12(6-8)7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3
• InChIKey: QITDVVRSFUQQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
• Synonyms: methyl 5-oxo-1-(2-thienylmethyl)pyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD01763892
• PubChem SID: 162069826
• PubChem CID: 2778982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8059673
• LogD (pH = 7.4): 0.8059673
• Log P: 0.8059673
• Molar Refractivity: 59.5121 cm^3
• Polarizability: 23.192238 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true