dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate

C15H18N2O6 — CID 108895118

IUPACdimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)NCCC(C)=O)c1
InChIInChI=1S/C15H18N2O6/c1-9(18)6-7-16-15(21)17-12-8-10(13(19)22-2)4-5-11(12)14(20)23-3/h4-5,8H,6-7H2,1-3H3,(H2,16,17,21)
InChIKeyVMIATERDRCEDJF-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.36
Rot. Bonds6

About dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate

dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate (PubChem CID 108895118) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
PubChem CID108895118
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namedimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)NCCC(C)=O)c1
InChIInChI=1S/C15H18N2O6/c1-9(18)6-7-16-15(21)17-12-8-10(13(19)22-2)4-5-11(12)14(20)23-3/h4-5,8H,6-7H2,1-3H3,(H2,16,17,21)
InChIKeyVMIATERDRCEDJF-UHFFFAOYSA-N
XLogP1.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
CID 108899471
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate
CID 67050072
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate (CID 108895118) is dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)NCCC(C)=O)c1.
What is the InChIKey of dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate?
The InChIKey is VMIATERDRCEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-9(18)6-7-16-15(21)17-12-8-10(13(19)22-2)4-5-11(12)14(20)23-3/h4-5,8H,6-7H2,1-3H3,(H2,16,17,21).
What are the key properties of dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 108895118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).