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

• ChemBase ID: 815190
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C(C(=O)O)N1[C@@H](CN(CC1)C(=O)OC(C)(C)C)C
• Canonical SMILES: OC(=O)CN1CCN(C[C@H]1C)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)/t9-/m1/s1
• InChIKey: DTPBLKDYIFKPAT-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1240589-17-6

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

Product Information

• Purity: 98%