3-{[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 225065
• Molecular Formular: C17H21NO7
• Molecular Mass: 351.35114
• Monoisotopic Mass: 351.13180202
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)C1C(C1(C)C)C(=O)O)OC
• InChI: InChI=1S/C17H21NO7/c1-17(2)12(13(17)15(20)21)14(19)18-9-7-11(24-4)10(23-3)6-8(9)16(22)25-5/h6-7,12-13H,1-5H3,(H,18,19)(H,20,21)
• InChIKey: YSUUAOXSJOYRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-{[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

Database IDs

• PubChem SID: 164280975
• PubChem CID: 52994451

CALCULATED PROPERTIES

• Acid pKa: 3.2262435
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.113907
• LogD (pH = 7.4): -1.3020177
• Log P: 2.1386976
• Molar Refractivity: 88.5355 cm^3
• Polarizability: 33.801353 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds