tert-butyl 4-[2-methoxy-2-oxo-1-(pyridin-4-yl)ethyl]piperazine-1-carboxylate

• ChemBase ID: 142479
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ccncc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-11-9-19(10-12-20)14(15(21)23-4)13-5-7-18-8-6-13/h5-8,14H,9-12H2,1-4H3
• InChIKey: JXZYJTGTWULZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-methoxy-2-oxo-1-(pyridin-4-yl)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-methoxy-2-oxo-1-(pyridin-4-yl)ethyl]piperazine-1-carboxylate
• Synonyms: 2-(4-Boc-piperazino)-2-(4-pyridyl)acetic acid methyl ester; Methyl 2-(4-Boc-piperazino)-2-(4-pyridyl)acetate; 2-(4-Boc-哌嗪)-2-(4-吡啶基)乙酸甲酯; 2-(4-Boc-哌嗪)-2-(4-吡啶基)醋酸甲酯

Database IDs

• MDL Number: MFCD09909287
• PubChem SID: 162236708
• PubChem CID: 57362568

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2387773
• LogD (pH = 7.4): 1.2795316
• Log P: 1.2800685
• Molar Refractivity: 88.7933 cm^3
• Polarizability: 35.017975 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C17H25N3O4