tert-butyl 3-oxo-decahydropyrido[3,4-b]piperazine-1-carboxylate

• ChemBase ID: 282362
• Molecular Formular: C12H21N3O3
• Molecular Mass: 255.31344
• Monoisotopic Mass: 255.15829155
• SMILES: N1(C(=O)OC(C)(C)C)C2C(NC(=O)C1)CNCC2
• Canonical SMILES: O=C1NC2CNCCC2N(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)15-7-10(16)14-8-6-13-5-4-9(8)15/h8-9,13H,4-7H2,1-3H3,(H,14,16)
• InChIKey: SHYRWTGDWRQYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-decahydropyrido[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-octahydropyrido[3,4-b]piperazine-1-carboxylate
• Synonyms: tert-butyl 3-oxo-decahydropyrido[3,4-b]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD17977227
• PubChem SID: 180667893
• PubChem CID: 50986397

CALCULATED PROPERTIES

• Acid pKa: 12.858253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6529713
• LogD (pH = 7.4): -2.3261342
• Log P: -0.5429281
• Molar Refractivity: 65.4842 cm^3
• Polarizability: 26.064352 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.882

Product Information

• Purity: 95%