tert-butyl 3-(aminomethyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 282507
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)CN)N1CCCC1
• Canonical SMILES: NCC1CN(CC1N1CCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)17-9-11(8-15)12(10-17)16-6-4-5-7-16/h11-12H,4-10,15H2,1-3H3
• InChIKey: ZEJJUVYIKSWJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 4'-(aminomethyl)-1,3'-bipyrrolidine-1'-carboxylate

Database IDs

• MDL Number: MFCD18089625
• PubChem SID: 180668038
• PubChem CID: 50986401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7563767
• LogD (pH = 7.4): -2.2889085
• Log P: 0.65980077
• Molar Refractivity: 75.457 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%