ethyl 2-(4-carbamoylphenyl)-2-oxoacetate

C11H11NO4 — CID 117315233

IUPACethyl 2-(4-carbamoylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9(13)7-3-5-8(6-4-7)10(12)14/h3-6H,2H2,1H3,(H2,12,14)
InChIKeySGGBUTVWRPCQJR-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.53
Rot. Bonds4

About ethyl 2-(4-carbamoylphenyl)-2-oxoacetate

ethyl 2-(4-carbamoylphenyl)-2-oxoacetate (PubChem CID 117315233) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 2-(4-carbamoylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-carbamoylphenyl)-2-oxoacetate
PubChem CID117315233
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 2-(4-carbamoylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9(13)7-3-5-8(6-4-7)10(12)14/h3-6H,2H2,1H3,(H2,12,14)
InChIKeySGGBUTVWRPCQJR-UHFFFAOYSA-N
XLogP0.53
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-methylphenyl)-2-oxoacetate
CID 2736443
4-(Aminocarbonyl)benzeneacetic acid
CID 14180950
3-(4-Carbamoylphenyl)propanoic acid
CID 28810187
(4-Carbamoylphenyl)(oxo)acetic acid
CID 44353015
Methyl 2-[4-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
CID 15048839
Ethyl 4-n-butylbenzoylformate
CID 2758813
2-(4-Methylphenyl)-2-oxoethyl acetate
CID 5151332
Ethyl 4-cyanobenzoylformate
CID 4065229
8-Benzamidooxyoctyl acetate
CID 154237
Ethyl 4-carbamoylbenzoate
CID 11194872
4-Methoxyacetylphenylalanine
CID 67832529
Ethyl 4-(4-carbamoylphenyl)butanoate
CID 69277507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamoylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-carbamoylphenyl)-2-oxoacetate (CID 117315233) is ethyl 2-(4-carbamoylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-carbamoylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-carbamoylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 2-(4-carbamoylphenyl)-2-oxoacetate?
The InChIKey is SGGBUTVWRPCQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-11(15)9(13)7-3-5-8(6-4-7)10(12)14/h3-6H,2H2,1H3,(H2,12,14).
What are the key properties of ethyl 2-(4-carbamoylphenyl)-2-oxoacetate?
ethyl 2-(4-carbamoylphenyl)-2-oxoacetate has a molecular weight of 221.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamoylphenyl)-2-oxoacetate is sourced from PubChem (CID 117315233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).