methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate

C11H18N2O4 — CID 102463743

IUPACmethyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@H](C)C(=O)N(C)N1C(C)=O
InChIInChI=1S/C11H18N2O4/c1-6-7(2)10(15)12(4)13(8(3)14)9(6)11(16)17-5/h6-7,9H,1-5H3/t6-,7+,9+/m1/s1
InChIKeyWWWJSCDJXSXEBM-FJXKBIBVSA-N
MW242.27 g/mol
LogP0.04
Rot. Bonds1

About methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate

methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate (PubChem CID 102463743) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate
PubChem CID102463743
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Namemethyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@H](C)C(=O)N(C)N1C(C)=O
InChIInChI=1S/C11H18N2O4/c1-6-7(2)10(15)12(4)13(8(3)14)9(6)11(16)17-5/h6-7,9H,1-5H3/t6-,7+,9+/m1/s1
InChIKeyWWWJSCDJXSXEBM-FJXKBIBVSA-N
XLogP0.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate with MolForge

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Related Compounds

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methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate?
The IUPAC name of methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate (CID 102463743) is methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate is COC(=O)[C@@H]1[C@H](C)[C@H](C)C(=O)N(C)N1C(C)=O.
What is the InChIKey of methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate?
The InChIKey is WWWJSCDJXSXEBM-FJXKBIBVSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-6-7(2)10(15)12(4)13(8(3)14)9(6)11(16)17-5/h6-7,9H,1-5H3/t6-,7+,9+/m1/s1.
What are the key properties of methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate?
methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate is sourced from PubChem (CID 102463743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).