tert-butyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 66861
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(CC1CCN(CC1)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-7-5-10(6-8-14)9-11(15)17-4/h10H,5-9H2,1-4H3
• InChIKey: ADFSCQGCEAKLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• Synonyms: N-Boc-piperidin-4-yl-acetic acid methyl ester; METHYL 1-BOC-4-PIPERIDINEACETATE

Database IDs

• CAS Number: 175213-46-4
• MDL Number: MFCD01632529
• PubChem SID: 162032597
• PubChem CID: 1514280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4979208
• LogD (pH = 7.4): 1.4979208
• Log P: 1.4979208
• Molar Refractivity: 67.4146 cm^3
• Polarizability: 26.655312 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%