tert-butyl 2-(4-methoxybenzoyl)pyrrolidine-1-carboxylate

• ChemBase ID: 240413
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-5-6-14(18)15(19)12-7-9-13(21-4)10-8-12/h7-10,14H,5-6,11H2,1-4H3
• InChIKey: PIHOJFAMQDWYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-methoxybenzoyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(4-methoxybenzoyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-(4-methoxybenzoyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22392135
• PubChem SID: 164296323
• PubChem CID: 10709717

CALCULATED PROPERTIES

• Acid pKa: 16.367304
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7826195
• LogD (pH = 7.4): 2.7826195
• Log P: 2.7826195
• Molar Refractivity: 83.3397 cm^3
• Polarizability: 32.496452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.76

Product Information

• Purity: 95%