1-(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}ethyl)piperidine-4-carboxylic acid

• ChemBase ID: 43532
• Molecular Formular: C17H31N3O4
• Molecular Mass: 341.44574
• Monoisotopic Mass: 341.23145649
• SMILES: C(=O)(N1CCN(CC1)CCN1CCC(C(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCN1CCC(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H31N3O4/c1-17(2,3)24-16(23)20-12-10-19(11-13-20)9-8-18-6-4-14(5-7-18)15(21)22/h14H,4-13H2,1-3H3,(H,21,22)
• InChIKey: DPGAUGYSODOZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}ethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[4-(tert-butoxycarbonyl)piperazin-1-yl]ethyl}piperidine-4-carboxylic acid
• Synonyms: 1-{2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]ethyl}piperidine-4-carboxylic acid; 1-(2-Piperazin-1-ylethyl)piperidine-4-carboxylic acid, N4-BOC protected; 1-{2-[4-(tert-Butoxycarbonyl)piperazino]ethyl}-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 874831-74-0
• MDL Number: MFCD06808600
• PubChem SID: 162048295
• PubChem CID: 18526127

CALCULATED PROPERTIES

• Acid pKa: 4.21584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7207242
• LogD (pH = 7.4): -1.703857
• Log P: -1.7023867
• Molar Refractivity: 92.1396 cm^3
• Polarizability: 36.083557 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163 °C; 160-163°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%