methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate

C12H13NO4 — CID 4250146

IUPACmethyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO4/c1-8-3-5-9(6-4-8)12(16)13-10(14)7-11(15)17-2/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyFPFYHRDGVLMNIL-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.81
Rot. Bonds3

About methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate

methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate (PubChem CID 4250146) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate
PubChem CID4250146
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO4/c1-8-3-5-9(6-4-8)12(16)13-10(14)7-11(15)17-2/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyFPFYHRDGVLMNIL-UHFFFAOYSA-N
XLogP0.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate (CID 4250146) is methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate is COC(=O)CC(=O)NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate?
The InChIKey is FPFYHRDGVLMNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-3-5-9(6-4-8)12(16)13-10(14)7-11(15)17-2/h3-6H,7H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate?
methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate has a molecular weight of 235.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylbenzoyl)amino]-3-oxopropanoate is sourced from PubChem (CID 4250146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).