tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate

C15H24F2N3O2+ — CID 170236298

IUPACtert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate
SMILESCn1cc(C2C[N+](C)(C(=O)OC(C)(C)C)CCC2(F)F)cn1
InChIInChI=1S/C15H24F2N3O2/c1-14(2,3)22-13(21)20(5)7-6-15(16,17)12(10-20)11-8-18-19(4)9-11/h8-9,12H,6-7,10H2,1-5H3/q+1
InChIKeyGDIWRFLCOCVCLE-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate

tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate (PubChem CID 170236298) has the molecular formula C15H24F2N3O2+ and a molecular weight of 316.37 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate
PubChem CID170236298
Molecular FormulaC15H24F2N3O2+
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate
SMILESCn1cc(C2C[N+](C)(C(=O)OC(C)(C)C)CCC2(F)F)cn1
InChIInChI=1S/C15H24F2N3O2/c1-14(2,3)22-13(21)20(5)7-6-15(16,17)12(10-20)11-8-18-19(4)9-11/h8-9,12H,6-7,10H2,1-5H3/q+1
InChIKeyGDIWRFLCOCVCLE-UHFFFAOYSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate
CID 162376374
tert-butyl 2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 135342786
tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 166561621
4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine;hydrochloride
CID 166561535
tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate
CID 167973544
1-ethyl-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 135345043
tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
CID 167799155
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
CID 158458084
N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide
CID 138036168
tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 167848474
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate (CID 170236298) is tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate is Cn1cc(C2C[N+](C)(C(=O)OC(C)(C)C)CCC2(F)F)cn1.
What is the InChIKey of tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate?
The InChIKey is GDIWRFLCOCVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N3O2/c1-14(2,3)22-13(21)20(5)7-6-15(16,17)12(10-20)11-8-18-19(4)9-11/h8-9,12H,6-7,10H2,1-5H3/q+1.
What are the key properties of tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate?
tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate has a molecular weight of 316.37 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 170236298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).