tert-butyl 3-(2-chloroacetamido)piperidine-1-carboxylate

• ChemBase ID: 54979
• Molecular Formular: C12H21ClN2O3
• Molecular Mass: 276.75974
• Monoisotopic Mass: 276.12407022
• SMILES: N1(CC(CCC1)NC(=O)CCl)C(=O)OC(C)(C)C
• Canonical SMILES: ClCC(=O)NC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)15-6-4-5-9(8-15)14-10(16)7-13/h9H,4-8H2,1-3H3,(H,14,16)
• InChIKey: NTCQWFJLJHWSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-chloroacetamido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-chloroacetamido)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-chloroacetamido)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD19442212
• PubChem SID: 162059742
• PubChem CID: 56773443

CALCULATED PROPERTIES

• Acid pKa: 13.206035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1150857
• LogD (pH = 7.4): 1.1150851
• Log P: 1.1150857
• Molar Refractivity: 69.0465 cm^3
• Polarizability: 27.132019 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: 99%