tert-butyl 3-(3-methoxy-3-oxopropanoyl)-4-(3-methoxyphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 62144
• Molecular Formular: C20H27NO6
• Molecular Mass: 377.43148
• Monoisotopic Mass: 377.18383759
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)c1cc(OC)ccc1)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)C1CN(CC1c1cccc(c1)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H27NO6/c1-20(2,3)27-19(24)21-11-15(13-7-6-8-14(9-13)25-4)16(12-21)17(22)10-18(23)26-5/h6-9,15-16H,10-12H2,1-5H3
• InChIKey: GHULGCPYLOPNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-methoxy-3-oxopropanoyl)-4-(3-methoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-methoxy-3-oxopropanoyl)-4-(3-methoxyphenyl)pyrrolidine-1-carboxylate
• Synonyms: 3-(2-Methoxycarbonyl-acetyl)-4-(3-methoxy-phenyl)-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD15143190
• PubChem SID: 162027883
• PubChem CID: 46949978

CALCULATED PROPERTIES

• Acid pKa: 11.37356
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8169503
• LogD (pH = 7.4): 2.8169048
• Log P: 2.5836177
• Molar Refractivity: 99.0095 cm^3
• Polarizability: 38.84489 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false