methyl 1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 101527
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: N1(C(C(=O)OC)CCC1)Cc1sccc1
• Canonical SMILES: COC(=O)C1CCCN1Cc1cccs1
• InChI: InChI=1S/C11H15NO2S/c1-14-11(13)10-5-2-6-12(10)8-9-4-3-7-15-9/h3-4,7,10H,2,5-6,8H2,1H3
• InChIKey: TUHUBACSRUGZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-(thien-2-ylmethyl)pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 1031843-68-1
• MDL Number: MFCD11055266
• PubChem SID: 162087585
• PubChem CID: 43811055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46928796
• LogD (pH = 7.4): 1.8946832
• Log P: 2.069155
• Molar Refractivity: 59.6306 cm^3
• Polarizability: 23.446856 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%