tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate

C13H18N2O5 — CID 10636604

IUPACtert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate
SMILESCCOc1c(C)c(=O)[nH]nc(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H18N2O5/c1-6-19-10-7(2)11(17)15-14-8(9(10)16)12(18)20-13(3,4)5/h6H2,1-5H3,(H,15,17)
InChIKeyVBAOQVGFGLSESH-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.79
Rot. Bonds3

About tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate

tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate (PubChem CID 10636604) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate
PubChem CID10636604
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nametert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate
SMILESCCOc1c(C)c(=O)[nH]nc(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H18N2O5/c1-6-19-10-7(2)11(17)15-14-8(9(10)16)12(18)20-13(3,4)5/h6H2,1-5H3,(H,15,17)
InChIKeyVBAOQVGFGLSESH-UHFFFAOYSA-N
XLogP0.79
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate?
The IUPAC name of tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate (CID 10636604) is tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate?
The canonical SMILES for tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate is CCOc1c(C)c(=O)[nH]nc(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate?
The InChIKey is VBAOQVGFGLSESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-6-19-10-7(2)11(17)15-14-8(9(10)16)12(18)20-13(3,4)5/h6H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate?
tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethoxy-6-methyl-4,7-dioxo-1H-diazepine-3-carboxylate is sourced from PubChem (CID 10636604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).