(2S,4R)-1-(2H3)methyl-4-propylpyrrolidine-2-carboxylic acid

• ChemBase ID: 177050
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: [C@H]1(C[C@H](N(C1)C)C(=O)O)CCC
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C9H17NO2/c1-3-4-7-5-8(9(11)12)10(2)6-7/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
• InChIKey: MAWGMRQFCUEYCT-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(^2H₃)methyl-4-propylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(^2H₃)methyl-4-propylpyrrolidine-2-carboxylic acid
• Synonyms: 4R)-4-Propyl-hygric Acid-d3; (4R)-4-Propyl-hygric Acid-d3; (2S,4R)-4-Propyl-1-methylpyrrolidine-2-carboxylic Acid-d3; 1-Methyl-4-propylproline-d3; (trans)-4-Propyl-1-methyl-L-proline-d3

Database IDs

• PubChem SID: 164232960
• PubChem CID: 71751852

CALCULATED PROPERTIES

• Acid pKa: 2.0272996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1906319
• LogD (pH = 7.4): -1.1907777
• Log P: -1.1905562
• Molar Refractivity: 47.0326 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Off-White Solid