methyl (2R)-1-ethylpyrrolidine-2-carboxylate

• ChemBase ID: 75391
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CCC[C@@H]1C(=O)OC)CC
• Canonical SMILES: CCN1CCC[C@@H]1C(=O)OC
• InChI: InChI=1S/C8H15NO2/c1-3-9-6-4-5-7(9)8(10)11-2/h7H,3-6H2,1-2H3/t7-/m1/s1
• InChIKey: QHWKVODROGDHIE-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-1-ethylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2R)-1-ethylpyrrolidine-2-carboxylate
• Synonyms: (2S)-1-Methyl-2-(methoxycarbonyl)pyrrolidine; Methyl (2S)-1-ethylpyrrolidine-2-carboxylate 97%

Database IDs

• CAS Number: 107599-40-6
• PubChem SID: 162040309
• PubChem CID: 40634409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3145833
• LogD (pH = 7.4): 0.36559615
• Log P: 0.78860855
• Molar Refractivity: 42.8767 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant