3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid

C13H15NO6 — CID 10636518

IUPAC3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
SMILESCOC(=O)CC(Nc1cccc(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C13H15NO6/c1-19-11(15)7-10(13(18)20-2)14-9-5-3-4-8(6-9)12(16)17/h3-6,10,14H,7H2,1-2H3,(H,16,17)
InChIKeyHTSAXIYKRYCEAV-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.90
Rot. Bonds6

About 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid

3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid (PubChem CID 10636518) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
PubChem CID10636518
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
SMILESCOC(=O)CC(Nc1cccc(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C13H15NO6/c1-19-11(15)7-10(13(18)20-2)14-9-5-3-4-8(6-9)12(16)17/h3-6,10,14H,7H2,1-2H3,(H,16,17)
InChIKeyHTSAXIYKRYCEAV-UHFFFAOYSA-N
XLogP0.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
CID 175811829
dimethyl (2R)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]butanedioate
CID 95742879
methyl 2-(3-carbamoylanilino)propanoate
CID 66174696
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate
CID 67945815
ethane;3-hydrazinylbenzoic acid
CID 142968377
methyl 2-[3-(propan-2-ylcarbamoyl)anilino]propanoate
CID 66173914
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid (CID 10636518) is 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid is COC(=O)CC(Nc1cccc(C(=O)O)c1)C(=O)OC.
What is the InChIKey of 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
The InChIKey is HTSAXIYKRYCEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-19-11(15)7-10(13(18)20-2)14-9-5-3-4-8(6-9)12(16)17/h3-6,10,14H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 10636518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).