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

• ChemBase ID: 199946
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H17NO6/c1-9-11-5-4-10(19)7-14(11)24-17(23)12(9)8-15(20)18-6-2-3-13(18)16(21)22/h4-5,7,13,19H,2-3,6,8H2,1H3,(H,21,22)/t13-/m0/s1
• InChIKey: AFHUQZFNQGZNRF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255856
• PubChem CID: 6545482

CALCULATED PROPERTIES

• Acid pKa: 3.3437471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1083649
• LogD (pH = 7.4): -2.5353227
• Log P: 1.0352129
• Molar Refractivity: 83.4215 cm^3
• Polarizability: 32.12973 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds