tert-butyl (3R)-3-[(thiophen-2-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 806019
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1sccc1
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1cccs1)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-7-6-15-11(10-16)9-12-5-4-8-19-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3/t11-/m1/s1
• InChIKey: RKILWTDCSGLNHD-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(thiophen-2-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(thiophen-2-ylmethyl)piperazine-1-carboxylate
• Synonyms: (R)-3-THIOPHEN-2-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6388795
• LogD (pH = 7.4): 2.2312787
• Log P: 2.540169
• Molar Refractivity: 76.482 cm^3
• Polarizability: 30.103348 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%