tert-butyl (2,3,5,6-13C4)piperazine-1-carboxylate

• ChemBase ID: 162635
• Molecular Formular: C9H18N2O2
• Molecular Mass: 190.22203935
• Monoisotopic Mass: 190.15024718
• SMILES: [13CH2]1N[13CH2][13CH2]N([13CH2]1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1[13CH2][13CH2]N[13CH2][13CH2]1)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/i4+1,5+1,6+1,7+1
• InChIKey: CWXPZXBSDSIRCS-SQLBHGNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2,3,5,6-^1^3C₄)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2,3,5,6-^1^3C₄)piperazine-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)piperazine-13C4; 1-(Piperazine-13C4)carboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 1-(Piperazine-13C4)carboxylate; 1-[(1,1-Dimethylethoxy)carbonyl]piperazine-13C4; 1-(Piperazine-13C4)carboxylic Acid tert-Butyl Ester; N-Boc-piperazine-13C4

Database IDs

• PubChem SID: 162256770
• PubChem CID: 71314169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7141016
• LogD (pH = 7.4): -0.0012468771
• Log P: 0.55438626
• Molar Refractivity: 50.4439 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true