2-[(5R)-4-[(tert-butoxy)carbonyl]-5-methyl-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 802635
• Molecular Formular: C12H20N2O5
• Molecular Mass: 272.2976
• Monoisotopic Mass: 272.13722175
• SMILES: [C@H]1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)C
• Canonical SMILES: C[C@@H]1CN(CC(=O)O)C(=O)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O5/c1-8-5-13(7-10(16)17)9(15)6-14(8)11(18)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,16,17)/t8-/m1/s1
• InChIKey: WSGPZRVQAHAFJQ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5R)-4-[(tert-butoxy)carbonyl]-5-methyl-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(5R)-4-(tert-butoxycarbonyl)-5-methyl-2-oxopiperazin-1-yl]acetic acid
• Synonyms: (R)-4-CARBOXYMETHYL-2-METHYL-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.3772206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1775997
• LogD (pH = 7.4): -3.4768207
• Log P: -0.068259194
• Molar Refractivity: 65.9231 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%