tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

• ChemBase ID: 43743
• Molecular Formular: C15H25NO5
• Molecular Mass: 299.3627
• Monoisotopic Mass: 299.17327291
• SMILES: C(=O)(N1CCC(C(=O)CC(=O)OCC)CC1)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25NO5/c1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3
• InChIKey: CWTULLANCDLMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-ethoxy-3-oxopropanoyl)tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine; Ethyl 3-[1-(tert-butoxycarbonyl)piperidin-4-yl]-3-oxopropanoate; 4-(3-Ethoxy-3-oxopropanoyl)piperidine, N-BOC protected; TERT-BUTYL 4-(3-ETHOXY-3-OXOPROPANOYL)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 479630-08-5
• MDL Number: MFCD04115569
• PubChem SID: 162048506
• PubChem CID: 6618868

CALCULATED PROPERTIES

• Acid pKa: 10.160657
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8879718
• LogD (pH = 7.4): 1.8872291
• Log P: 1.8879812
• Molar Refractivity: 77.4833 cm^3
• Polarizability: 30.437336 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%