(2S)-1-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 238286
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(N1[C@H](C(=O)O)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC[C@H]1C(=O)O)C
• InChI: InChI=1S/C9H16N2O3/c1-6(2)10-9(14)11-5-3-4-7(11)8(12)13/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1
• InChIKey: QAYBEWHSDGBTFE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(isopropylcarbamoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD10011777
• PubChem SID: 164294196
• PubChem CID: 28509781

CALCULATED PROPERTIES

• Acid pKa: 4.0867276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2501014
• LogD (pH = 7.4): -2.9309208
• Log P: 0.17631438
• Molar Refractivity: 50.371 cm^3
• Polarizability: 19.524504 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%