1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 112961
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: N1(C(=O)C(=O)C(CC)(C)C)C(C(=O)O)CCC1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCCC1C(=O)O)(C)C
• InChI: InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)
• InChIKey: FOPALECPEUVCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 186268-78-0
• MDL Number: MFCD02179274
• PubChem SID: 162097739
• PubChem CID: 17791209

CALCULATED PROPERTIES

• Acid pKa: 3.9942782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5311497
• LogD (pH = 7.4): -1.1162171
• Log P: 2.0461257
• Molar Refractivity: 61.2796 cm^3
• Polarizability: 23.97512 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 87 °C

Product Information

• Purity: >97%