(2S)-1-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 271259
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: N1([C@H](C(=O)O)CCC1)CC#C
• Canonical SMILES: C#CCN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C8H11NO2/c1-2-5-9-6-3-4-7(9)8(10)11/h1,7H,3-6H2,(H,10,11)/t7-/m0/s1
• InChIKey: YOBBRBOMLUMFMP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09757462
• PubChem SID: 164327169
• PubChem CID: 34180665

CALCULATED PROPERTIES

• Acid pKa: 2.869775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1902952
• LogD (pH = 7.4): -2.2530077
• Log P: -2.1915214
• Molar Refractivity: 40.9392 cm^3
• Polarizability: 15.697938 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -1.437

Product Information

• Purity: 95%