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

• ChemBase ID: 199604
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H19NO6/c1-10-12-5-4-11(20)9-15(12)25-18(24)13(10)6-7-16(21)19-8-2-3-14(19)17(22)23/h4-5,9,14,20H,2-3,6-8H2,1H3,(H,22,23)/t14-/m0/s1
• InChIKey: HEZNZLCZYGXVBX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255514
• PubChem CID: 6545471

CALCULATED PROPERTIES

• Acid pKa: 3.4706063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.54243696
• LogD (pH = 7.4): -2.055551
• Log P: 1.4797815
• Molar Refractivity: 88.0225 cm^3
• Polarizability: 33.957138 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds