tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 279554
• Molecular Formular: C11H19F3N2O2
• Molecular Mass: 268.2759696
• Monoisotopic Mass: 268.13986252
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1CN)OC(C)(C)C
• Canonical SMILES: NCC1CCC(N1C(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-7(6-15)4-5-8(16)11(12,13)14/h7-8H,4-6,15H2,1-3H3
• InChIKey: GQOHUHQEYJOQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD20441574
• PubChem SID: 164335464
• PubChem CID: 54595334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1699148
• LogD (pH = 7.4): 0.01638018
• Log P: 1.7737586
• Molar Refractivity: 59.9698 cm^3
• Polarizability: 23.115917 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%