methyl 4-(2,3-dioxobutylamino)benzoate

C12H13NO4 — CID 71772794

IUPACmethyl 4-(2,3-dioxobutylamino)benzoate
SMILESCOC(=O)c1ccc(NCC(=O)C(C)=O)cc1
InChIInChI=1S/C12H13NO4/c1-8(14)11(15)7-13-10-5-3-9(4-6-10)12(16)17-2/h3-6,13H,7H2,1-2H3
InChIKeyVUTTXUYBPZMJIL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.04
Rot. Bonds5

About methyl 4-(2,3-dioxobutylamino)benzoate

methyl 4-(2,3-dioxobutylamino)benzoate (PubChem CID 71772794) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 4-(2,3-dioxobutylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dioxobutylamino)benzoate
PubChem CID71772794
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 4-(2,3-dioxobutylamino)benzoate
SMILESCOC(=O)c1ccc(NCC(=O)C(C)=O)cc1
InChIInChI=1S/C12H13NO4/c1-8(14)11(15)7-13-10-5-3-9(4-6-10)12(16)17-2/h3-6,13H,7H2,1-2H3
InChIKeyVUTTXUYBPZMJIL-UHFFFAOYSA-N
XLogP1.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 26417367

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dioxobutylamino)benzoate?
The IUPAC name of methyl 4-(2,3-dioxobutylamino)benzoate (CID 71772794) is methyl 4-(2,3-dioxobutylamino)benzoate.
What is the SMILES notation for methyl 4-(2,3-dioxobutylamino)benzoate?
The canonical SMILES for methyl 4-(2,3-dioxobutylamino)benzoate is COC(=O)c1ccc(NCC(=O)C(C)=O)cc1.
What is the InChIKey of methyl 4-(2,3-dioxobutylamino)benzoate?
The InChIKey is VUTTXUYBPZMJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(14)11(15)7-13-10-5-3-9(4-6-10)12(16)17-2/h3-6,13H,7H2,1-2H3.
What are the key properties of methyl 4-(2,3-dioxobutylamino)benzoate?
methyl 4-(2,3-dioxobutylamino)benzoate has a molecular weight of 235.24 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dioxobutylamino)benzoate is sourced from PubChem (CID 71772794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).