tert-butyl N-[1-(2-chloroacetyl)piperidin-4-yl]carbamate

• ChemBase ID: 51158
• Molecular Formular: C12H21ClN2O3
• Molecular Mass: 276.75974
• Monoisotopic Mass: 276.12407022
• SMILES: N1(C(=O)CCl)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)14-9-4-6-15(7-5-9)10(16)8-13/h9H,4-8H2,1-3H3,(H,14,17)
• InChIKey: ULSBBPVLLBKLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-chloroacetyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-chloroacetyl)piperidin-4-yl]carbamate
• Synonyms: 1-(chloroacetyl)-4-(tert-butoxycarbonyl)aminopiperidine; 1-(Chloroacetyl)-4-(tert-butoxycarbonyl)-aminopiperidine

Database IDs

• MDL Number: MFCD16140273
• PubChem SID: 162055921
• PubChem CID: 50853298

CALCULATED PROPERTIES

• Acid pKa: 14.348405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6576828
• LogD (pH = 7.4): 0.6576828
• Log P: 0.6576828
• Molar Refractivity: 69.2673 cm^3
• Polarizability: 27.13202 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%