3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid

C13H15NO5 — CID 66793341

IUPAC3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
SMILESCCOC(=O)c1c(NC(C)=O)ccc(C)c1C(=O)O
InChIInChI=1S/C13H15NO5/c1-4-19-13(18)11-9(14-8(3)15)6-5-7(2)10(11)12(16)17/h5-6H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRUWGPSZQFWBSFI-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.83
Rot. Bonds4

About 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid

3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid (PubChem CID 66793341) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid.

Molecular Properties

Compound Name3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
PubChem CID66793341
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
SMILESCCOC(=O)c1c(NC(C)=O)ccc(C)c1C(=O)O
InChIInChI=1S/C13H15NO5/c1-4-19-13(18)11-9(14-8(3)15)6-5-7(2)10(11)12(16)17/h5-6H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRUWGPSZQFWBSFI-UHFFFAOYSA-N
XLogP1.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
2-acetamido-6-methylbenzoic acid
CID 2801400
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2,6-dimethylbenzoate
CID 520807
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
ethyl 3-acetamido-6-bromopyridine-2-carboxylate
CID 90044467
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139767095
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174945648
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid?
The IUPAC name of 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid (CID 66793341) is 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid.
What is the SMILES notation for 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid?
The canonical SMILES for 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid is CCOC(=O)c1c(NC(C)=O)ccc(C)c1C(=O)O.
What is the InChIKey of 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid?
The InChIKey is RUWGPSZQFWBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-4-19-13(18)11-9(14-8(3)15)6-5-7(2)10(11)12(16)17/h5-6H,4H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid?
3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid is sourced from PubChem (CID 66793341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).