methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate

C14H17NO5 — CID 43623087

IUPACmethyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1COCCO1
InChIInChI=1S/C14H17NO5/c1-15(13(16)12-9-19-7-8-20-12)11-6-4-3-5-10(11)14(17)18-2/h3-6,12H,7-9H2,1-2H3
InChIKeyYYPSNOSLCISWHW-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.85
Rot. Bonds3

About methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate

methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate (PubChem CID 43623087) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate
PubChem CID43623087
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1COCCO1
InChIInChI=1S/C14H17NO5/c1-15(13(16)12-9-19-7-8-20-12)11-6-4-3-5-10(11)14(17)18-2/h3-6,12H,7-9H2,1-2H3
InChIKeyYYPSNOSLCISWHW-UHFFFAOYSA-N
XLogP0.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate (CID 43623087) is methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)C1COCCO1.
What is the InChIKey of methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate?
The InChIKey is YYPSNOSLCISWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-15(13(16)12-9-19-7-8-20-12)11-6-4-3-5-10(11)14(17)18-2/h3-6,12H,7-9H2,1-2H3.
What are the key properties of methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate?
methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate has a molecular weight of 279.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate is sourced from PubChem (CID 43623087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).