ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C12H13F3N2O4S — CID 7112549

IUPACethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4S/c1-2-21-9(18)7-8(6-4-3-5-22-6)16-10(19)17-11(7,20)12(13,14)15/h3-5,7-8,20H,2H2,1H3,(H2,16,17,19)/t7-,8-,11+/m0/s1
InChIKeyPGEUKBIMRDIPOG-DKCNOQQISA-N
MW338.31 g/mol
LogP1.53
Rot. Bonds3

About ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 7112549) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID7112549
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Nameethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4S/c1-2-21-9(18)7-8(6-4-3-5-22-6)16-10(19)17-11(7,20)12(13,14)15/h3-5,7-8,20H,2H2,1H3,(H2,16,17,19)/t7-,8-,11+/m0/s1
InChIKeyPGEUKBIMRDIPOG-DKCNOQQISA-N
XLogP1.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

ethyl (4S,5R,6R)-4-hydroxy-2-sulfanylidene-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1424989
(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7125696
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
4-hydroxy-5-(4-methylbenzoyl)-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 660497
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4S,5R,6S)-6-(2-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 98734105
ethyl (4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6552867
ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7111886
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 7832478
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584
ethyl (4R,5R,6S)-6-(3-bromophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7220992
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589708

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 7112549) is ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is PGEUKBIMRDIPOG-DKCNOQQISA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c1-2-21-9(18)7-8(6-4-3-5-22-6)16-10(19)17-11(7,20)12(13,14)15/h3-5,7-8,20H,2H2,1H3,(H2,16,17,19)/t7-,8-,11+/m0/s1.
What are the key properties of ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 338.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 7112549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).