(2R)-pyrrolidine-2-carboxamide

• ChemBase ID: 140380
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1C[C@@H](NC1)C(=O)N
• Canonical SMILES: NC(=O)[C@H]1CCCN1
• InChI: InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m1/s1
• InChIKey: VLJNHYLEOZPXFW-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-pyrrolidine-2-carboxamide
• Synonyms: (R)-Pyrrolidine-2-carboxamide; D-Prolinamide; H-D-Pro-NH2; D-(-)-Prolinamide; (R)-吡咯烷-2-甲酰胺; D-脯氨酰胺; D-(-)-脯氨酰胺

Database IDs

• CAS Number: 62937-45-5
• MDL Number: MFCD00153457
• Beilstein Number: 471499
• PubChem SID: 162234624
• PubChem CID: 447554

CALCULATED PROPERTIES

• Acid pKa: 16.315544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.110417
• LogD (pH = 7.4): -3.255289
• Log P: -0.904084
• Molar Refractivity: 29.8865 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C; 101-103 °C
• Optical Rotation: [α]/D +110±3°, c = 2 in ethanol; +107 (c=2 in ethanol)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 98%
• Empirical Formula (Hill Notation): C5H10N2O

DETAILS

Sigma Aldrich - 670111

Packaging
500 mg in glass bottle