(2S)-1-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 181109
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(c2c(c(cc(=O)o2)C)ccc1O)CN1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C16H17NO5/c1-9-7-14(19)22-15-10(9)4-5-13(18)11(15)8-17-6-2-3-12(17)16(20)21/h4-5,7,12,18H,2-3,6,8H2,1H3,(H,20,21)/t12-/m0/s1
• InChIKey: LGJPYVYHVUZGPT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164237019
• PubChem CID: 6545873

CALCULATED PROPERTIES

• Acid pKa: 1.0203115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9455602
• LogD (pH = 7.4): -1.7417861
• Log P: -0.91566026
• Molar Refractivity: 79.7251 cm^3
• Polarizability: 30.544363 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds