tert-butyl 3-amino-4-(piperidin-1-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 282513
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(C1)N)N1CCCCC1
• Canonical SMILES: NC1CN(CC1N1CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)17-9-11(15)12(10-17)16-7-5-4-6-8-16/h11-12H,4-10,15H2,1-3H3
• InChIKey: MYPVORYHELWKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-(piperidin-1-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-(piperidin-1-yl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-piperidin-1-ylpyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089631
• PubChem SID: 180668044
• PubChem CID: 50986407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5018234
• LogD (pH = 7.4): -0.29675275
• Log P: 1.1103506
• Molar Refractivity: 75.1708 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%