tert-butyl 4-(piperazin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 44334
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: C(=O)(N1CCC(N2CCNCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)17-8-4-12(5-9-17)16-10-6-15-7-11-16/h12,15H,4-11H2,1-3H3
• InChIKey: XMGAKAOAPIZUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-piperazinotetrahydro-1(2H)-pyridinecarboxylate; 4-(Piperazin-1-yl)piperidine, N1-BOC protected; tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(piperazin-1-yl)piperidine

Database IDs

• CAS Number: 177276-41-4
• MDL Number: MFCD04973999
• PubChem SID: 162049097
• PubChem CID: 17750358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7116368
• LogD (pH = 7.4): -1.3563825
• Log P: 0.5811924
• Molar Refractivity: 75.895 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%