2-{4-[(tert-butoxy)carbonyl]-2-methylpiperazin-1-yl}acetic acid

• ChemBase ID: 63675
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C1(CN(CCN1CC(=O)O)C(=O)OC(C)(C)C)C
• Canonical SMILES: OC(=O)CN1CCN(CC1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-9-7-14(11(17)18-12(2,3)4)6-5-13(9)8-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)
• InChIKey: DTPBLKDYIFKPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-2-methylpiperazin-1-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-2-methylpiperazin-1-yl]acetic acid
• Synonyms: 2-(4-(tert-Butoxycarbonyl)-2-methylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 666853-16-3
• MDL Number: MFCD10698347
• PubChem SID: 162029414
• PubChem CID: 49760363

CALCULATED PROPERTIES

• Acid pKa: 1.1260289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8749706
• LogD (pH = 7.4): -2.0111547
• Log P: -1.8733226
• Molar Refractivity: 66.242 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%