2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid

C15H17NO5 — CID 104546951

IUPAC2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)C1=COCCO1
InChIInChI=1S/C15H17NO5/c1-16(14(17)13-10-20-8-9-21-13)7-6-11-4-2-3-5-12(11)15(18)19/h2-5,10H,6-9H2,1H3,(H,18,19)
InChIKeyYRSKRRPQBNGTNS-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.27
Rot. Bonds5

About 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid

2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid (PubChem CID 104546951) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid
PubChem CID104546951
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)C1=COCCO1
InChIInChI=1S/C15H17NO5/c1-16(14(17)13-10-20-8-9-21-13)7-6-11-4-2-3-5-12(11)15(18)19/h2-5,10H,6-9H2,1H3,(H,18,19)
InChIKeyYRSKRRPQBNGTNS-UHFFFAOYSA-N
XLogP1.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
CID 104546867
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl-(5-methyloxolane-2-carbonyl)amino]ethyl]benzoic acid
CID 104547047
N-ethyl-N-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide;hydrochloride
CID 130621806
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547013
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547074
2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 104546869

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid (CID 104546951) is 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)C1=COCCO1.
What is the InChIKey of 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is YRSKRRPQBNGTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-16(14(17)13-10-20-8-9-21-13)7-6-11-4-2-3-5-12(11)15(18)19/h2-5,10H,6-9H2,1H3,(H,18,19).
What are the key properties of 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid?
2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3-dihydro-1,4-dioxine-5-carbonyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104546951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).