ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate

C11H19F2NO4S — CID 59634283

IUPACethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO4S/c1-4-18-9(15)10(2,3)19(16,17)14-7-5-11(12,13)6-8-14/h4-8H2,1-3H3
InChIKeyMZSFQIMGPQIWIV-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.39
Rot. Bonds4

About ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate

ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate (PubChem CID 59634283) has the molecular formula C11H19F2NO4S and a molecular weight of 299.34 g/mol. Its IUPAC name is ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate
PubChem CID59634283
Molecular FormulaC11H19F2NO4S
Molecular Weight299.34 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO4S/c1-4-18-9(15)10(2,3)19(16,17)14-7-5-11(12,13)6-8-14/h4-8H2,1-3H3
InChIKeyMZSFQIMGPQIWIV-UHFFFAOYSA-N
XLogP1.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
2-(4,4-Difluoropiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 59634308
Ethyl 2-(4,4-difluoropiperidin-1-yl)sulfinyl-2-methylpropanoate
CID 59634335
Methyl 2-methyl-2-[4-(trifluoromethylsulfonyloxy)piperidin-1-yl]sulfonylpropanoate
CID 140451228
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
CID 155610364
Methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
CID 61460738
Methyl 4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
CID 65534243
Ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
CID 82898139
Ethyl 4,4,4-trifluoro-3-(2-methylpiperidin-1-yl)sulfonylbutanoate
CID 121566295
ethyl (3R)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate
CID 124889537
ethyl (3S)-4,4,4-trifluoro-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbutanoate
CID 124889539
ethyl (3R)-4,4,4-trifluoro-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbutanoate
CID 124889542

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate (CID 59634283) is ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)N1CCC(F)(F)CC1.
What is the InChIKey of ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate?
The InChIKey is MZSFQIMGPQIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4S/c1-4-18-9(15)10(2,3)19(16,17)14-7-5-11(12,13)6-8-14/h4-8H2,1-3H3.
What are the key properties of ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate?
ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate has a molecular weight of 299.34 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 59634283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).