tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutan-2-yl]-N-ethylcarbamate

• ChemBase ID: 282472
• Molecular Formular: C16H31N3O3
• Molecular Mass: 313.43564
• Monoisotopic Mass: 313.23654187
• SMILES: C(=O)(N(C(CC(=O)N1CCC(CC1)N)C)CC)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)C(CC(=O)N1CCC(CC1)N)C
• InChI: InChI=1S/C16H31N3O3/c1-6-19(15(21)22-16(3,4)5)12(2)11-14(20)18-9-7-13(17)8-10-18/h12-13H,6-11,17H2,1-5H3
• InChIKey: YJGGJECFJJZGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutan-2-yl]-N-ethylcarbamate
• IUPAC Traditional name: tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutan-2-yl]-N-ethylcarbamate
• Synonyms: tert-butyl N-[4-(4-aminopiperidin-1-yl)-4-oxobutan-2-yl]-N-ethylcarbamate

Database IDs

• MDL Number: MFCD18089589
• PubChem SID: 180668003
• PubChem CID: 50987938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5875463
• LogD (pH = 7.4): -2.0186121
• Log P: 0.43028092
• Molar Refractivity: 86.6373 cm^3
• Polarizability: 34.119064 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%