tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate

C27H38F3NO6S — CID 130200045

IUPACtert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate
SMILESCCc1cc(OCC2=C(OS(=O)(=O)C(F)(F)F)CCCC2C)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38F3NO6S/c1-6-19-16-21(10-11-22(19)20-12-14-31(15-13-20)25(32)36-26(3,4)5)35-17-23-18(2)8-7-9-24(23)37-38(33,34)27(28,29)30/h10-11,16,18,20H,6-9,12-15,17H2,1-5H3
InChIKeyPFISJTIABFCTNG-UHFFFAOYSA-N
MW561.66 g/mol
LogP6.68
Rot. Bonds7

About tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate (PubChem CID 130200045) has the molecular formula C27H38F3NO6S and a molecular weight of 561.66 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate
PubChem CID130200045
Molecular FormulaC27H38F3NO6S
Molecular Weight561.66 g/mol
Exact Mass561.24
IUPAC Nametert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate
SMILESCCc1cc(OCC2=C(OS(=O)(=O)C(F)(F)F)CCCC2C)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38F3NO6S/c1-6-19-16-21(10-11-22(19)20-12-14-31(15-13-20)25(32)36-26(3,4)5)35-17-23-18(2)8-7-9-24(23)37-38(33,34)27(28,29)30/h10-11,16,18,20H,6-9,12-15,17H2,1-5H3
InChIKeyPFISJTIABFCTNG-UHFFFAOYSA-N
XLogP6.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
CID 130200039
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 130200054
tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 159707938
tert-butyl 4-[2-ethyl-4-[(E)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]phenyl]piperidine-1-carboxylate
CID 137388218
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate (CID 130200045) is tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate is CCc1cc(OCC2=C(OS(=O)(=O)C(F)(F)F)CCCC2C)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is PFISJTIABFCTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3NO6S/c1-6-19-16-21(10-11-22(19)20-12-14-31(15-13-20)25(32)36-26(3,4)5)35-17-23-18(2)8-7-9-24(23)37-38(33,34)27(28,29)30/h10-11,16,18,20H,6-9,12-15,17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130200045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).