tert-butyl 3-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 289170
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: O=C(N1CC(CC(=O)OC)CCC1)OC(C)(C)C
• Canonical SMILES: COC(=O)CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-7-5-6-10(9-14)8-11(15)17-4/h10H,5-9H2,1-4H3
• InChIKey: BTYQWISIPUWRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 691876-16-1
• PubChem SID: 180674701
• PubChem CID: 45073875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5758744
• LogD (pH = 7.4): 1.5758744
• Log P: 1.5758744
• Molar Refractivity: 67.3376 cm^3
• Polarizability: 26.655312 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%