methyl (2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylate

• ChemBase ID: 173899
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C1[C@@H](C[C@H](N1C)C(=O)OC)CCC
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C10H19NO2/c1-4-5-8-6-9(10(12)13-3)11(2)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
• InChIKey: BWWDKXMHDNDMEB-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxylate
• Synonyms: 4-Propyl-hygric Acid Methyl Ester; (4R)-4-Propyl-hygric Acid Methyl Ester; (2S,4R)-4-Propyl-1-methylpyrrolidine-2-carboxylic Acid Methyl Ester; trans-4-Propyl-1methyl-L-proline Methyl Ester; (4R)-1-Methyl-4-propyl-L-proline Methyl Ester

Database IDs

• CAS Number: 13380-39-7
• PubChem SID: 164229809
• PubChem CID: 71750431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4561666
• LogD (pH = 7.4): 1.23702
• Log P: 1.6859107
• Molar Refractivity: 51.8017 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - M320290

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