3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid

C11H11NO6 — CID 59608227

IUPAC3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(OCC(N)=O)cc(C(=O)O)c1
InChIInChI=1S/C11H11NO6/c1-17-11(16)7-2-6(10(14)15)3-8(4-7)18-5-9(12)13/h2-4H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyWDWCXNQWSHAFEQ-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.04
Rot. Bonds5

About 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid

3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid (PubChem CID 59608227) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
PubChem CID59608227
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(OCC(N)=O)cc(C(=O)O)c1
InChIInChI=1S/C11H11NO6/c1-17-11(16)7-2-6(10(14)15)3-8(4-7)18-5-9(12)13/h2-4H,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyWDWCXNQWSHAFEQ-UHFFFAOYSA-N
XLogP0.04
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
dimethyl 5-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 8886147
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 8886137
2-(3,5-dicyano-4-methylphenoxy)acetamide
CID 70807805
methyl 3-amino-5-ethoxybenzoate
CID 45089063

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid?
The IUPAC name of 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid (CID 59608227) is 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid is COC(=O)c1cc(OCC(N)=O)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid?
The InChIKey is WDWCXNQWSHAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-11(16)7-2-6(10(14)15)3-8(4-7)18-5-9(12)13/h2-4H,5H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid?
3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid has a molecular weight of 253.21 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 59608227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).