methyl (3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

• ChemBase ID: 76097
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1C[C@H](C(=O)OC)[C@H](c2ccc(cc2)OC)C1
• Canonical SMILES: COC(=O)[C@H]1CNC[C@H]1c1ccc(cc1)OC
• InChI: InChI=1S/C13H17NO3/c1-16-10-5-3-9(4-6-10)11-7-14-8-12(11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: YZBHPTZUARKXKZ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• Synonyms: 4-(4-methoxyphenyl)pyrrolidine-3-methylcarboxylate

Database IDs

• MDL Number: MFCD01862548
• PubChem SID: 162041013
• PubChem CID: 44118715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1325424
• LogD (pH = 7.4): -1.3284037
• Log P: 1.0785706
• Molar Refractivity: 64.1192 cm^3
• Polarizability: 25.456877 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true