methyl 3-(2-carbamoylanilino)-3-oxopropanoate

C11H12N2O4 — CID 25049818

IUPACmethyl 3-(2-carbamoylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C11H12N2O4/c1-17-10(15)6-9(14)13-8-5-3-2-4-7(8)11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,14)
InChIKeyFBMKGGYAMZWHKM-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.29
Rot. Bonds4

About methyl 3-(2-carbamoylanilino)-3-oxopropanoate

methyl 3-(2-carbamoylanilino)-3-oxopropanoate (PubChem CID 25049818) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 3-(2-carbamoylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-carbamoylanilino)-3-oxopropanoate
PubChem CID25049818
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl 3-(2-carbamoylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C11H12N2O4/c1-17-10(15)6-9(14)13-8-5-3-2-4-7(8)11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,14)
InChIKeyFBMKGGYAMZWHKM-UHFFFAOYSA-N
XLogP0.29
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-3-[2-(propan-2-ylcarbamoyl)anilino]propanoate
CID 28638001
2-(3-aminopropanoylamino)benzamide
CID 22692052
methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate
CID 28638069
methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999
N-(2-carbamoylphenyl)-N'-propan-2-yloxamide
CID 108503318
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
[2-(2-carbamoylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890744
2-(4-aminopentanoylamino)benzamide;hydrochloride
CID 120558709
2-[[2-(2-methylphenoxy)acetyl]amino]benzamide
CID 4268113
(2S)-2-[2-(2-carbamoylanilino)-2-oxoethoxy]propanoic acid
CID 104875798

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamoylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-carbamoylanilino)-3-oxopropanoate (CID 25049818) is methyl 3-(2-carbamoylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-carbamoylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-carbamoylanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of methyl 3-(2-carbamoylanilino)-3-oxopropanoate?
The InChIKey is FBMKGGYAMZWHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-17-10(15)6-9(14)13-8-5-3-2-4-7(8)11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,14).
What are the key properties of methyl 3-(2-carbamoylanilino)-3-oxopropanoate?
methyl 3-(2-carbamoylanilino)-3-oxopropanoate has a molecular weight of 236.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-carbamoylanilino)-3-oxopropanoate is sourced from PubChem (CID 25049818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).