5-oxo-1-(pentan-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 38087
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)C(CC)CC
• Canonical SMILES: CCC(N1CC(CC1=O)C(=O)O)CC
• InChI: InChI=1S/C10H17NO3/c1-3-8(4-2)11-6-7(10(13)14)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,13,14)
• InChIKey: SAABAXKBEHPTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pentan-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(pentan-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-(1-Ethylpropyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 944511-54-0
• MDL Number: MFCD07364764
• PubChem SID: 161001394
• PubChem CID: 4778108

CALCULATED PROPERTIES

• Acid pKa: 4.564974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14049613
• LogD (pH = 7.4): -1.9145769
• Log P: 0.8411465
• Molar Refractivity: 51.4559 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%