2-[(3S)-4-[(tert-butoxy)carbonyl]-3-methyl-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 811900
• Molecular Formular: C12H20N2O5
• Molecular Mass: 272.2976
• Monoisotopic Mass: 272.13722175
• SMILES: C1(=O)[C@@H](N(CCN1CC(=O)O)C(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@H]1C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C12H20N2O5/c1-8-10(17)13(7-9(15)16)5-6-14(8)11(18)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-/m0/s1
• InChIKey: NZZLOAJFJXIMGK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-4-[(tert-butoxy)carbonyl]-3-methyl-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-4-(tert-butoxycarbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid
• Synonyms: (3S)-4-BOC-1-CARBOXYMETHYL-3-METHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 3.3772209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0254102
• LogD (pH = 7.4): -3.3246315
• Log P: 0.08393002
• Molar Refractivity: 65.9982 cm^3
• Polarizability: 25.885607 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%