(3R)-pyrrolidine-3-carboxylic acid

• ChemBase ID: 139545
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1CNC[C@@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNCC1
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
• InChIKey: JAEIBKXSIXOLOL-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R)-pyrrolidine-3-carboxylic acid
• Synonyms: (R)-β-Proline; (R)-(-)-Pyrrolidine-3-carboxylic acid; (R)-PYRROLIDINE-3-CARBOXYLIC ACID; (R)-(-)-Pyrrolidine-3-carboxylic acid; D-beta-Proline; (R)-β-脯氨酸; (R)-吡咯烷-3-羧酸

Database IDs

• CAS Number: 68464-02-8; 72580-54-2
• MDL Number: MFCD08272856
• Beilstein Number: 5496144
• PubChem SID: 162233793
• PubChem CID: 1501970

CALCULATED PROPERTIES

• Acid pKa: 3.6427896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.884873
• LogD (pH = 7.4): -2.8800323
• Log P: -2.8800871
• Molar Refractivity: 28.3203 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-191°C
• Optical Rotation: [α]/D -20.5±1.5°, c = 2 in H2O; -18 (c=2 in water)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (NT); 98%; 98+%
• Empirical Formula (Hill Notation): C5H9NO2

DETAILS

Sigma Aldrich - 670774

Packaging
1 g in glass bottle
250 mg in glass bottle