1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 17179
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: N1(C2CC2)CC(CC1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C8H11NO3/c10-7-3-5(8(11)12)4-9(7)6-1-2-6/h5-6H,1-4H2,(H,11,12)
• InChIKey: AJVZAQNEJHXULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Cyclopropyl-5-oxopyrrolidine-3-carboxylic acid; 1-Cyclopropyl-5-oxo-pyrrolidine-3-carboxylic acid; 1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 876716-43-7
• MDL Number: MFCD06660782
• PubChem SID: 160980486
• PubChem CID: 4714359

CALCULATED PROPERTIES

• Acid pKa: 4.2030787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.82749
• LogD (pH = 7.4): -3.5430768
• Log P: -0.5117167
• Molar Refractivity: 40.4517 cm^3
• Polarizability: 15.835706 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -0.02

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H11NO3

DETAILS

Sigma Aldrich - CBR00366

Other Notes
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Legal Information
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