(2S,4R)-4-hydroxy-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 132667
• Molecular Formular: C15H17ClN2O4
• Molecular Mass: 324.75948
• Monoisotopic Mass: 324.08768471
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@@H]1C[C@H](CN1)O.Cl
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C.Cl
• InChI: InChI=1S/C15H16N2O4.ClH/c1-8-4-14(19)21-13-5-9(2-3-11(8)13)17-15(20)12-6-10(18)7-16-12;/h2-5,10,12,16,18H,6-7H2,1H3,(H,17,20);1H/t10-,12+;/m1./s1
• InChIKey: GNFFTQPGTOOZEW-IYJPBCIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S,4R)-4-hydroxy-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: trans-4-Hydroxy-L-proline-7-amido-4-methylcoumarin hydrochloride

Database IDs

• CAS Number: 77471-43-3
• MDL Number: MFCD01310881
• PubChem SID: 162226944
• PubChem CID: 24802209

CALCULATED PROPERTIES

• Acid pKa: 13.029269
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.657417
• LogD (pH = 7.4): -1.0861472
• Log P: 0.29897127
• Molar Refractivity: 77.4321 cm^3
• Polarizability: 29.391504 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C