methyl (2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 284075
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2cc(ccc2)C)[C@@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@H]1CCCN1C(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H17NO3/c1-10-5-3-6-11(9-10)13(16)15-8-4-7-12(15)14(17)18-2/h3,5-6,9,12H,4,7-8H2,1-2H3/t12-/m1/s1
• InChIKey: QZCQSCWQKLPTLU-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2R)-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2R)-1-[(3-methylphenyl)carbonyl]pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD20502063
• PubChem SID: 180669606
• PubChem CID: 54595857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0262904
• LogD (pH = 7.4): 2.0262907
• Log P: 2.0262907
• Molar Refractivity: 68.111 cm^3
• Polarizability: 26.02201 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%