(2S,3S)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 3565
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C[C@H]1C=CN[C@@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC=C[C@@H]1C
• InChI: InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m0/s1
• InChIKey: ZVJPMCWYCLEWPG-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Methyl-Pyrroline-5-Carboxylic Acid

Database IDs

• PubChem SID: 160967003; 46504799
• PubChem CID: 46936830

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7952154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1916153
• LogD (pH = 7.4): -2.1920006
• Log P: -2.1915793
• Molar Refractivity: 32.629 cm^3
• Polarizability: 12.501063 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.09
• LOG S: 0.02
• Solubility (Water): 1.32e+02 g/l

DETAILS

DrugBank - DB03930

Drug information: experimental