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

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Related Compounds

methyl 2-[[(2S)-1,4-dioxane-2-carbonyl]-[(2R)-octan-2-yl]amino]benzoate
CID 95780999
methyl 2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoate
CID 43409538
N-[2-(dimethylamino)-3-pyridinyl]-N-methyl-1,4-dioxane-2-carboxamide
CID 146091041
methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate
CID 71785230
methyl 2-[cyclohex-3-ene-1-carbonyl(methyl)amino]benzoate
CID 43423118
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
methyl 2-[cyclopropylcarbamoyl(methyl)amino]benzoate
CID 62700811
3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3569270
methyl 2-[(4-hydroxycyclohexyl)-methylamino]benzoate
CID 117029658
methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
CID 75403121
(2S)-N-methyl-N-[(1S)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide
CID 96531725
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410

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).