(2S)-1-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 201036
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H19NO6/c1-10-12-6-5-11(24-2)8-15(12)25-18(23)13(10)9-16(20)19-7-3-4-14(19)17(21)22/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,21,22)/t14-/m0/s1
• InChIKey: DSKXDXAEQZHOMX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164256946
• PubChem CID: 6545518

CALCULATED PROPERTIES

• Acid pKa: 3.338447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96520513
• LogD (pH = 7.4): -2.236563
• Log P: 1.1811069
• Molar Refractivity: 87.9038 cm^3
• Polarizability: 34.025383 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds