(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 204133
• Molecular Formular: C17H16ClNO6
• Molecular Mass: 365.76504
• Monoisotopic Mass: 365.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C17H16ClNO6/c1-8-9-5-11(18)13(20)7-14(9)25-17(24)10(8)6-15(21)19-4-2-3-12(19)16(22)23/h5,7,12,20H,2-4,6H2,1H3,(H,22,23)/t12-/m0/s1
• InChIKey: VRRXPGYLVVFZPL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164260043
• PubChem CID: 6351892

CALCULATED PROPERTIES

• Acid pKa: 3.2426836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6736393
• LogD (pH = 7.4): -2.965194
• Log P: 1.6392576
• Molar Refractivity: 88.2263 cm^3
• Polarizability: 34.08531 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds