methyl 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 201645
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)c2ccc(cc2)OCCC(C)C)C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C18H25NO4/c1-13(2)10-12-23-15-8-6-14(7-9-15)17(20)19-11-4-5-16(19)18(21)22-3/h6-9,13,16H,4-5,10-12H2,1-3H3
• InChIKey: XZWUXRHXGAHEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164257555
• PubChem CID: 3782294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.966116
• LogD (pH = 7.4): 2.9661162
• Log P: 2.9661162
• Molar Refractivity: 87.9552 cm^3
• Polarizability: 34.140423 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds