tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate

C14H20F3N3O5S — CID 23531038

IUPACtert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(OS(=O)(=O)C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C14H20F3N3O5S/c1-13(2,3)24-12(21)20-6-4-9(5-7-20)10-8-11(19-18-10)25-26(22,23)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyWYTGCUIJHCSVIA-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 23531038) has the molecular formula C14H20F3N3O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID23531038
Molecular FormulaC14H20F3N3O5S
Molecular Weight399.39 g/mol
Exact Mass399.11
IUPAC Nametert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(OS(=O)(=O)C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C14H20F3N3O5S/c1-13(2,3)24-12(21)20-6-4-9(5-7-20)10-8-11(19-18-10)25-26(22,23)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyWYTGCUIJHCSVIA-UHFFFAOYSA-N
XLogP2.75
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146098685
tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate
CID 168978860
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-acetylpiperidine-1-carboxylate;4-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
CID 139510752
tert-butyl 4-(1H-pyrazolo[4,3-c]pyridin-6-yl)piperidine-1-carboxylate
CID 168797532
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(5-piperidin-3-yl-1H-pyrazol-3-yl)piperazine-1-carboxylate
CID 126817959
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 23531038) is tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(OS(=O)(=O)C(F)(F)F)n[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is WYTGCUIJHCSVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O5S/c1-13(2,3)24-12(21)20-6-4-9(5-7-20)10-8-11(19-18-10)25-26(22,23)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 23531038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).