2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid

C13H15NO6 — CID 60911052

IUPAC2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCCOC(=O)NC(=O)COc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H15NO6/c1-3-19-13(18)14-10(15)7-20-11-8(2)5-4-6-9(11)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyLDDPKBVOQPFFKG-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.34
Rot. Bonds5

About 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid

2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid (PubChem CID 60911052) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid
PubChem CID60911052
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCCOC(=O)NC(=O)COc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H15NO6/c1-3-19-13(18)14-10(15)7-20-11-8(2)5-4-6-9(11)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyLDDPKBVOQPFFKG-UHFFFAOYSA-N
XLogP1.34
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
CID 60910926
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60910671
ethyl N-[2-(2-acetylphenoxy)acetyl]carbamate
CID 7859274
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzoic acid
CID 5046071
3-methyl-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 60910796
2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-4-fluorobenzoic acid
CID 107014372
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 43171497
2-heptoxy-3-methylbenzoic acid
CID 54560597
ethyl N-[2-(2,6-dibromo-4-methylphenoxy)acetyl]carbamate
CID 8914727
4-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43215127
3-[2-(ethoxycarbonylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380447

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The IUPAC name of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid (CID 60911052) is 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The canonical SMILES for 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid is CCOC(=O)NC(=O)COc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The InChIKey is LDDPKBVOQPFFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-3-19-13(18)14-10(15)7-20-11-8(2)5-4-6-9(11)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid?
2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid has a molecular weight of 281.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid is sourced from PubChem (CID 60911052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).