methyl 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 201442
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(C(=O)c2ccc(OCC(C)C)cc2)C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C17H23NO4/c1-12(2)11-22-14-8-6-13(7-9-14)16(19)18-10-4-5-15(18)17(20)21-3/h6-9,12,15H,4-5,10-11H2,1-3H3
• InChIKey: JOPLXLADHGSXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164257352
• PubChem CID: 3798083

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5995011
• LogD (pH = 7.4): 2.5995014
• Log P: 2.5995014
• Molar Refractivity: 83.2772 cm^3
• Polarizability: 32.303635 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds