(2R)-pyrrolidine-2-carboxylic acid hydrate

• ChemBase ID: 84741
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: N1[C@@H](C(=O)O)CCC1.O
• Canonical SMILES: OC(=O)[C@H]1CCCN1.O
• InChI: InChI=1S/C5H9NO2.H2O/c7-5(8)4-2-1-3-6-4;/h4,6H,1-3H2,(H,7,8);1H2/t4-;/m1./s1
• InChIKey: VPZQPVZMZHUTTF-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-pyrrolidine-2-carboxylic acid hydrate
• IUPAC Traditional name: D-proline hydrate
• Synonyms: L-proline hydrate

Database IDs

• MDL Number: MFCD08445527
• PubChem SID: 162071857
• PubChem CID: 44119008

CALCULATED PROPERTIES

• Acid pKa: 1.9406707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5687168
• LogD (pH = 7.4): -2.5686643
• Log P: -2.5686383
• Molar Refractivity: 28.0643 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true