benzyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 69287
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(CCC(CC1)CC(=O)OCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H23NO4/c1-2-21-16(19)12-14-8-10-18(11-9-14)17(20)22-13-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
• InChIKey: SULSTAOSZUXHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
• Synonyms: Ethyl N-Cbz-4-piperidineacetate

Database IDs

• CAS Number: 80221-26-7
• MDL Number: MFCD09953323
• PubChem SID: 162035014
• PubChem CID: 12902702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.525242
• LogD (pH = 7.4): 2.525242
• Log P: 2.525242
• Molar Refractivity: 82.9702 cm^3
• Polarizability: 32.52999 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%