methyl 3-fluoropyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 285517
• Molecular Formular: C6H11ClFNO2
• Molecular Mass: 183.6084432
• Monoisotopic Mass: 183.0462345
• SMILES: C1(C(=O)OC)(F)CCNC1.Cl
• Canonical SMILES: COC(=O)C1(F)CNCC1.Cl
• InChI: InChI=1S/C6H10FNO2.ClH/c1-10-5(9)6(7)2-3-8-4-6;/h8H,2-4H2,1H3;1H
• InChIKey: WGBZGVYPTPACTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoropyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-fluoropyrrolidine-3-carboxylate hydrochloride
• Synonyms: methyl 3-fluoropyrrolidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD21602537
• PubChem SID: 180671048
• PubChem CID: 73994692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.98692
• LogD (pH = 7.4): -1.309493
• Log P: -0.19166233
• Molar Refractivity: 32.7537 cm^3
• Polarizability: 13.1712885 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.219

Product Information

• Purity: 95%