ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate

C12H20F3NO4S — CID 82898139

IUPACethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c1-2-20-11(17)10-4-7-16(8-5-10)21(18,19)9-3-6-12(13,14)15/h10H,2-9H2,1H3
InChIKeyDVQOOQQVWIKCAB-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.93
Rot. Bonds6

About ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate

ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate (PubChem CID 82898139) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
PubChem CID82898139
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Nameethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c1-2-20-11(17)10-4-7-16(8-5-10)21(18,19)9-3-6-12(13,14)15/h10H,2-9H2,1H3
InChIKeyDVQOOQQVWIKCAB-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
Methyl 1-(2-sulfamoylethyl)piperidine-4-carboxylate
CID 56828082
2,2-Dimethylpropyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 72023293
3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58364094
Sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527738
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
Ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate
CID 59634283
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 59833724
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate (CID 82898139) is ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
The InChIKey is DVQOOQQVWIKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-2-20-11(17)10-4-7-16(8-5-10)21(18,19)9-3-6-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 82898139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).