(3S,4R)-1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 37524
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C1[C@H]([C@@H](CN1CCOCC)C(=O)O)c1cc(ccc1)OC
• Canonical SMILES: CCOCCN1C[C@H]([C@@H](C1)c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H23NO4/c1-3-21-8-7-17-10-14(15(11-17)16(18)19)12-5-4-6-13(9-12)20-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: WRVBSWGDVVJZRD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S,4R)-1-(2-Ethoxyethyl)-4-(3-methoxyphenyl)-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12028192
• PubChem SID: 161000831
• PubChem CID: 25220559

CALCULATED PROPERTIES

• Acid pKa: 3.460618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.106625
• LogD (pH = 7.4): -1.1097927
• Log P: -1.1045648
• Molar Refractivity: 80.4369 cm^3
• Polarizability: 31.4282 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false