3-benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 247995
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C(=O)(N1CC(C(=O)OCc2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(C1CCN(C1)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-10-9-14(11-18)15(19)21-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• InChIKey: BESMPWHULNZSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 3-benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
• Synonyms: 3-benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD16620827
• PubChem SID: 164303905
• PubChem CID: 12162212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7451313
• LogD (pH = 7.4): 2.7451313
• Log P: 2.7451313
• Molar Refractivity: 82.6971 cm^3
• Polarizability: 32.529995 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.68

Product Information

• Purity: 95%