1-acetylpyrrolidine-2-carboxylic acid

• ChemBase ID: 45568
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(C(=O)O)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)
• InChIKey: GNMSLDIYJOSUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: N-acetylproline; @N-acetylproline
• Synonyms: 1-Acetylproline; N-Acetyl-DL-proline; Ac-DL-Pro-OH; N-ACETYL-DL-PROLINE

Database IDs

• CAS Number: 1074-79-9
• MDL Number: MFCD00063230
• PubChem SID: 24890920; 162050331
• PubChem CID: 322640

CALCULATED PROPERTIES

• Acid pKa: 3.8935244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0991411
• LogD (pH = 7.4): -3.7041261
• Log P: -0.48719913
• Molar Refractivity: 37.6302 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Grade: Sigma Grade