(2S,3S)-3-hydroxypyrrolidine-2-carboxamide

• ChemBase ID: 65921
• Molecular Formular: C5H10N2O2
• Molecular Mass: 130.1451
• Monoisotopic Mass: 130.07422757
• SMILES: N1[C@@H]([C@H](CC1)O)C(=O)N
• Canonical SMILES: O[C@H]1CCN[C@@H]1C(=O)N
• InChI: InChI=1S/C5H10N2O2/c6-5(9)4-3(8)1-2-7-4/h3-4,7-8H,1-2H2,(H2,6,9)/t3-,4-/m0/s1
• InChIKey: HTJXCQYXFPTUOW-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-hydroxypyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,3S)-3-hydroxypyrrolidine-2-carboxamide
• Synonyms: (2S,3S)-3-Hydroxypyrrolidine-2-carboxamide

Database IDs

• CAS Number: 412279-18-6
• MDL Number: MFCD18831604
• PubChem SID: 162031660
• PubChem CID: 45092506

CALCULATED PROPERTIES

• Acid pKa: 14.327154
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.137289
• LogD (pH = 7.4): -3.7521584
• Log P: -2.0517817
• Molar Refractivity: 31.2044 cm^3
• Polarizability: 12.626756 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%