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

• ChemBase ID: 173898
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1[C@@H](C[C@H](N1C)C(=O)O)CCC.Cl
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)O)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-3-4-7-5-8(9(11)12)10(2)6-7;/h7-8H,3-6H2,1-2H3,(H,11,12);1H/t7-,8+;/m1./s1
• InChIKey: HXLBKTSQKYGOOA-WLYNEOFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: L-trans-1-Methyl-4-propyl-proline Hydrochloride; 4-n-Propyl Hygric Acid Hydrochloride; trans-Propylhygric Acid Hydrochloride; 1-Methyl-4-propyl-L-trans-proline Hydrochloride; (4R)-1-Methyl-4-propyl-L-proline Hydrochloride

Database IDs

• CAS Number: 6734-79-8
• PubChem SID: 164229808
• PubChem CID: 22802137

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: DMSO; Methanol; Water
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - M320285

Proline derivative, and an intermediate in the production of biosynthetic antibiotics.