methyl (2S,4R)-4-propylpyrrolidine-2-carboxylate

• ChemBase ID: 177051
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1[C@@H](C[C@H](N1)C(=O)OC)CCC
• Canonical SMILES: CCC[C@H]1CN[C@@H](C1)C(=O)OC
• InChI: InChI=1S/C9H17NO2/c1-3-4-7-5-8(10-6-7)9(11)12-2/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1
• InChIKey: HKKBKTVPICMNOV-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-propylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-propylpyrrolidine-2-carboxylate
• Synonyms: (2S,4R)-4-Propyl-pyrrolidine-2-carboxylic Acid Methyl Ester; (trans)-4-Propyl-L-proline Methyl Ester

Database IDs

• PubChem SID: 164232961
• PubChem CID: 71751853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7855529
• LogD (pH = 7.4): 0.8806554
• Log P: 1.3028628
• Molar Refractivity: 46.507 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Brown Oil