2-[(2S)-4-[(tert-butoxy)carbonyl]-2-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 815203
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C(C(=O)O)N1[C@H](CN(CC1)C(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: OC(=O)CN1CCN(C[C@@H]1C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O4/c1-10(2)11-8-16(13(19)20-14(3,4)5)7-6-15(11)9-12(17)18/h10-11H,6-9H2,1-5H3,(H,17,18)/t11-/m1/s1
• InChIKey: PERFHBUDLMLREX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-4-[(tert-butoxy)carbonyl]-2-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(2S)-4-(tert-butoxycarbonyl)-2-isopropylpiperazin-1-yl]acetic acid
• Synonyms: (S)-2-(4-(tert-butoxycarbonyl)-2-isopropylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1240587-74-9

CALCULATED PROPERTIES

• Acid pKa: 1.2888194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.002586
• LogD (pH = 7.4): -1.041741
• Log P: -1.0022701
• Molar Refractivity: 75.2376 cm^3
• Polarizability: 29.771938 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%