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

• ChemBase ID: 201143
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C16H21NO4/c1-11(2)21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20-3/h6-9,11,14H,4-5,10H2,1-3H3
• InChIKey: DXDRURBQEXUZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257053
• PubChem CID: 4399831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1285808
• LogD (pH = 7.4): 2.128581
• Log P: 2.128581
• Molar Refractivity: 78.7004 cm^3
• Polarizability: 30.467783 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds