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

• ChemBase ID: 815196
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C(C(=O)O)N1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: OC(=O)CN1CCN([C@H](C1)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O4/c1-10(2)11-8-15(9-12(17)18)6-7-16(11)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,17,18)/t11-/m1/s1
• InChIKey: UJWGRAUJANJVIF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-4-[(tert-butoxy)carbonyl]-3-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-4-(tert-butoxycarbonyl)-3-isopropylpiperazin-1-yl]acetic acid
• Synonyms: (S)-2-(4-(tert-butoxycarbonyl)-3-isopropylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1240588-31-1

CALCULATED PROPERTIES

• Acid pKa: 1.3033427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9965016
• LogD (pH = 7.4): -1.0606444
• Log P: -0.99593014
• 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%