(2S,4R)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 799562
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: N1[C@@H](C[C@H](C1)CO)C(=O)O
• Canonical SMILES: OC[C@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m1/s1
• InChIKey: CISMGNUPDUKNQK-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 273221-96-8

CALCULATED PROPERTIES

• Acid pKa: 1.7835621
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.598828
• LogD (pH = 7.4): -3.598872
• Log P: -3.5987837
• Molar Refractivity: 34.3658 cm^3
• Polarizability: 13.797867 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%