ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate

C15H17F3O3S — CID 134945340

IUPACethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCCCC1=C(c2cccs2)O[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3O3S/c1-3-5-7-10-12(11-8-6-9-22-11)21-14(10,15(16,17)18)13(19)20-4-2/h6,8-9H,3-5,7H2,1-2H3/t14-/m1/s1
InChIKeyGSCLXDAFUAJREZ-CQSZACIVSA-N
MW334.36 g/mol
LogP4.54
Rot. Bonds6

About ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate

ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate (PubChem CID 134945340) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate
PubChem CID134945340
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Nameethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate
SMILESCCCCC1=C(c2cccs2)O[C@]1(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3O3S/c1-3-5-7-10-12(11-8-6-9-22-11)21-14(10,15(16,17)18)13(19)20-4-2/h6,8-9H,3-5,7H2,1-2H3/t14-/m1/s1
InChIKeyGSCLXDAFUAJREZ-CQSZACIVSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate?
The IUPAC name of ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate (CID 134945340) is ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate.
What is the SMILES notation for ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate?
The canonical SMILES for ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate is CCCCC1=C(c2cccs2)O[C@]1(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate?
The InChIKey is GSCLXDAFUAJREZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-3-5-7-10-12(11-8-6-9-22-11)21-14(10,15(16,17)18)13(19)20-4-2/h6,8-9H,3-5,7H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate?
ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate has a molecular weight of 334.36 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-butyl-4-thiophen-2-yl-2-(trifluoromethyl)oxete-2-carboxylate is sourced from PubChem (CID 134945340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).