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

C9H13F3N2O4 — CID 132839213

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

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

ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 132839213) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID132839213
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Nameethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)NC(=O)NC1(C)O
InChIInChI=1S/C9H13F3N2O4/c1-3-18-6(15)4-5(9(10,11)12)13-7(16)14-8(4,2)17/h4-5,17H,3H2,1-2H3,(H2,13,14,16)
InChIKeyXLLLGQBLESWOBK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 132839213) is ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(C(F)(F)F)NC(=O)NC1(C)O.
What is the InChIKey of ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is XLLLGQBLESWOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-3-18-6(15)4-5(9(10,11)12)13-7(16)14-8(4,2)17/h4-5,17H,3H2,1-2H3,(H2,13,14,16).
What are the key properties of ethyl 4-hydroxy-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 4-hydroxy-4-methyl-2-oxo-6-(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-4-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 132839213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).