tert-butyl 2,2-dimethylpiperazine-1-carboxylate

• ChemBase ID: 70755
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(C(CNCC1)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNCC1(C)C)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-10(2,3)15-9(14)13-7-6-12-8-11(13,4)5/h12H,6-8H2,1-5H3
• InChIKey: DVMUNQAGXAMHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,2-dimethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,2-dimethylpiperazine-1-carboxylate
• Synonyms: tert-Butyl 2,2-dimethylpiperazine-1-carboxylate; 1-PIPERAZINECARBOXYLIC ACID, 2,2-DIMETHYL-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 674792-07-5
• MDL Number: MFCD07371652
• PubChem SID: 162036468
• PubChem CID: 29922400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2428676
• LogD (pH = 7.4): 0.49150717
• Log P: 1.2515379
• Molar Refractivity: 59.5009 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%