methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate

C11H19N3O4 — CID 20681353

IUPACmethyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate
SMILESCOC(=O)C1CC(=O)NCC(C)NC(C)C(=O)N1
InChIInChI=1S/C11H19N3O4/c1-6-5-12-9(15)4-8(11(17)18-3)14-10(16)7(2)13-6/h6-8,13H,4-5H2,1-3H3,(H,12,15)(H,14,16)
InChIKeyHFIAWCGBZNYFOX-UHFFFAOYSA-N
MW257.29 g/mol
LogP-1.47
Rot. Bonds1

About methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate

methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate (PubChem CID 20681353) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate
PubChem CID20681353
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Namemethyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate
SMILESCOC(=O)C1CC(=O)NCC(C)NC(C)C(=O)N1
InChIInChI=1S/C11H19N3O4/c1-6-5-12-9(15)4-8(11(17)18-3)14-10(16)7(2)13-6/h6-8,13H,4-5H2,1-3H3,(H,12,15)(H,14,16)
InChIKeyHFIAWCGBZNYFOX-UHFFFAOYSA-N
XLogP-1.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

l-Aspartyl-l-alanine methyl ester
CID 44382885
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44382955
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384024
(2S)-4-amino-2-[(azaniumylacetyl)amino]-4-oxobutanoate
CID 1595403
4-Amino-2-[(2-azaniumylacetyl)amino]-4-oxobutanoate
CID 4320045
(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 12968426
(2R)-2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
CID 28195461
(3R)-3-amino-4-[[(2R)-1,4-dimethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369615
(3R)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369634
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]butanoic acid
CID 44369768
(3R)-3-amino-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44369790
(3R)-3-amino-4-oxo-4-[(2-oxo-2-propoxyethyl)amino]butanoic acid
CID 44369807

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate (CID 20681353) is methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate is COC(=O)C1CC(=O)NCC(C)NC(C)C(=O)N1.
What is the InChIKey of methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate?
The InChIKey is HFIAWCGBZNYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-6-5-12-9(15)4-8(11(17)18-3)14-10(16)7(2)13-6/h6-8,13H,4-5H2,1-3H3,(H,12,15)(H,14,16).
What are the key properties of methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate?
methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate has a molecular weight of 257.29 g/mol, XLogP of -1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-6,10-dioxo-1,4,7-triazecane-8-carboxylate is sourced from PubChem (CID 20681353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).