(2S)-1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 70875
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: N1([C@@H](CNCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-5-4-11-6-7(12)8(13)14/h7,11H,4-6H2,1-3H3,(H,13,14)/t7-/m0/s1
• InChIKey: MPOFEHGMWPHBSF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
• Synonyms: (S)-1-Boc-Piperazine-2-carboxylic acid

Database IDs

• CAS Number: 159532-59-9
• MDL Number: MFCD02179105
• PubChem SID: 162036583
• PubChem CID: 40419053

CALCULATED PROPERTIES

• Acid pKa: 3.0776517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2194443
• LogD (pH = 7.4): -2.3715248
• Log P: -2.2207072
• Molar Refractivity: 56.2738 cm^3
• Polarizability: 22.460443 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%