dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate

C16H19NO7 — CID 7782389

IUPACdimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H19NO7/c1-9(2)14(19)24-8-13(18)17-12-6-10(15(20)22-3)5-11(7-12)16(21)23-4/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyFWUNKJHZSJRWBU-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.40
Rot. Bonds6

About dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 7782389) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID7782389
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namedimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H19NO7/c1-9(2)14(19)24-8-13(18)17-12-6-10(15(20)22-3)5-11(7-12)16(21)23-4/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyFWUNKJHZSJRWBU-UHFFFAOYSA-N
XLogP1.40
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 55315340
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7950752
dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55926713
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55312802
dimethyl 5-[[2-(3-aminopyrazine-2-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2684846
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782633

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 7782389) is dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)C(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FWUNKJHZSJRWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-9(2)14(19)24-8-13(18)17-12-6-10(15(20)22-3)5-11(7-12)16(21)23-4/h5-7,9H,8H2,1-4H3,(H,17,18).
What are the key properties of dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 337.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7782389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).