3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid

C12H13NO6 — CID 60702407

IUPAC3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCOC(=O)NC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H13NO6/c1-7-3-4-8(11(15)16)5-9(7)19-6-10(14)13-12(17)18-2/h3-5H,6H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyOKBPNAJDKXKDFB-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.95
Rot. Bonds4

About 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid

3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 60702407) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID60702407
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCOC(=O)NC(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H13NO6/c1-7-3-4-8(11(15)16)5-9(7)19-6-10(14)13-12(17)18-2/h3-5H,6H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyOKBPNAJDKXKDFB-UHFFFAOYSA-N
XLogP0.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 79726833
3-chloro-4-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 60676405
4-methyl-3-[2-oxo-2-(propylcarbamoylamino)ethoxy]benzoic acid
CID 60698853
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
4-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43215127
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
2-(5-carbamothioyl-2-methylphenoxy)-N-carbamoylacetamide
CID 107656441
4-methyl-3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 60702604
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid (CID 60702407) is 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid is COC(=O)NC(=O)COc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is OKBPNAJDKXKDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7-3-4-8(11(15)16)5-9(7)19-6-10(14)13-12(17)18-2/h3-5H,6H2,1-2H3,(H,15,16)(H,13,14,17).
What are the key properties of 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid?
3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 60702407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).