tert-butyl N-{1-[2-(methylamino)acetyl]piperidin-4-yl}carbamate

• ChemBase ID: 282484
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: N1(C(=O)CNC)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-10-5-7-16(8-6-10)11(17)9-14-4/h10,14H,5-9H2,1-4H3,(H,15,18)
• InChIKey: VXPSMZHKVZFUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[2-(methylamino)acetyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[2-(methylamino)acetyl]piperidin-4-yl}carbamate
• Synonyms: tert-butyl N-{1-[2-(methylamino)acetyl]piperidin-4-yl}carbamate

Database IDs

• MDL Number: MFCD18089601
• PubChem SID: 180668015
• PubChem CID: 50989059

CALCULATED PROPERTIES

• Acid pKa: 15.125972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3471174
• LogD (pH = 7.4): -1.7956556
• Log P: -0.37121046
• Molar Refractivity: 72.6484 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.164

Product Information

• Purity: 95%