tert-butyl 3-(aminomethyl)-4-[ethyl(methyl)amino]pyrrolidine-1-carboxylate

• ChemBase ID: 282510
• Molecular Formular: C13H27N3O2
• Molecular Mass: 257.37238
• Monoisotopic Mass: 257.21032712
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)CN)N(CC)C
• Canonical SMILES: CCN(C1CN(CC1CN)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H27N3O2/c1-6-15(5)11-9-16(8-10(11)7-14)12(17)18-13(2,3)4/h10-11H,6-9,14H2,1-5H3
• InChIKey: BAMZZXWXDXRNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)-4-[ethyl(methyl)amino]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)-4-[ethyl(methyl)amino]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(aminomethyl)-4-[ethyl(methyl)amino]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089628
• PubChem SID: 180668041
• PubChem CID: 50987941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9101906
• LogD (pH = 7.4): -2.4391108
• Log P: 0.61081123
• Molar Refractivity: 72.6646 cm^3
• Polarizability: 28.89918 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%