tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate

C23H35BrN2O2 — CID 59769418

IUPACtert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCC1(C)CCC(c2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H35BrN2O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)20-7-6-18(24)16-19(20)17-8-10-23(4,5)11-9-17/h6-7,16-17H,8-15H2,1-5H3
InChIKeyYBPRJQKBMLSWNG-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.19
Rot. Bonds2

About tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate (PubChem CID 59769418) has the molecular formula C23H35BrN2O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
PubChem CID59769418
Molecular FormulaC23H35BrN2O2
Molecular Weight451.45 g/mol
Exact Mass450.19
IUPAC Nametert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCC1(C)CCC(c2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H35BrN2O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)20-7-6-18(24)16-19(20)17-8-10-23(4,5)11-9-17/h6-7,16-17H,8-15H2,1-5H3
InChIKeyYBPRJQKBMLSWNG-UHFFFAOYSA-N
XLogP6.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769421
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 58767857
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769427
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 68976025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate (CID 59769418) is tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate is CC1(C)CCC(c2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The InChIKey is YBPRJQKBMLSWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN2O2/c1-22(2,3)28-21(27)26-14-12-25(13-15-26)20-7-6-18(24)16-19(20)17-8-10-23(4,5)11-9-17/h6-7,16-17H,8-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59769418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).