tert-butyl 3-(thiophen-2-yl)piperazine-1-carboxylate

• ChemBase ID: 73562
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: N1C(c2cccs2)CN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCNC(C1)c1cccs1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2S/c1-13(2,3)17-12(16)15-7-6-14-10(9-15)11-5-4-8-18-11/h4-5,8,10,14H,6-7,9H2,1-3H3
• InChIKey: NSUDSXYQBVEAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(thiophen-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(thiophen-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 3-(thien-2-yl)piperazine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(thien-2-yl)piperazine; 3-(Thien-2-yl)piperazine, N1-BOC protected; 3-THIOPHEN-2-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• MDL Number: MFCD06660372
• PubChem SID: 162038481
• PubChem CID: 16740729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98411465
• LogD (pH = 7.4): 2.1642103
• Log P: 2.2515078
• Molar Refractivity: 71.6166 cm^3
• Polarizability: 28.266472 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%