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

C9H13F3N2O4 — CID 132839215

IUPACethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(C)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-3-18-6(15)5-4(2)13-7(16)14-8(5,17)9(10,11)12/h4-5,17H,3H2,1-2H3,(H2,13,14,16)
InChIKeyOSTYLMFABTUXAE-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.12
Rot. Bonds2

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

ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 132839215) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID132839215
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Nameethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(C)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-3-18-6(15)5-4(2)13-7(16)14-8(5,17)9(10,11)12/h4-5,17H,3H2,1-2H3,(H2,13,14,16)
InChIKeyOSTYLMFABTUXAE-UHFFFAOYSA-N
XLogP0.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R,5S,6R)-4-hydroxy-6-(5-methylfuran-2-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7111886
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl (4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227818
ethyl (4R,5R,6R)-4-hydroxy-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7112549
4-[(4R,5S,6R)-5-ethoxycarbonyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 7832478
ethyl (4S,5R,6S)-6-(2-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 98734105
ethyl (4R,5S,6R)-6-(3,4-dichlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7721868
ethyl (4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6552867
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822
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
ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 132839213

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 132839215) is ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(C)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is OSTYLMFABTUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-3-18-6(15)5-4(2)13-7(16)14-8(5,17)9(10,11)12/h4-5,17H,3H2,1-2H3,(H2,13,14,16).
What are the key properties of ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 270.21 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-methyl-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 132839215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).