methyl (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 239169
• Molecular Formular: C7H12ClF2NO2
• Molecular Mass: 215.6254864
• Monoisotopic Mass: 215.05246275
• SMILES: [C@@H]1([C@H](C(F)F)CNC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@@H]1CNC[C@H]1C(F)F.Cl
• InChI: InChI=1S/C7H11F2NO2.ClH/c1-12-7(11)5-3-10-2-4(5)6(8)9;/h4-6,10H,2-3H2,1H3;1H/t4-,5-;/m1./s1
• InChIKey: XWEWMAQPEUSWGY-TYSVMGFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl (3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylate hydrochloride
• Synonyms: methyl trans-4-(difluoromethyl)pyrrolidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22378687
• PubChem SID: 164295079
• PubChem CID: 71756342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2217262
• LogD (pH = 7.4): -2.2349591
• Log P: -0.031074591
• Molar Refractivity: 37.4522 cm^3
• Polarizability: 14.854424 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.359

Product Information

• Purity: 95%