methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate

C12H13NO4 — CID 121013938

IUPACmethyl 3-[benzoyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-13(10(14)8-11(15)17-2)12(16)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyMGRSAYXOINVZHG-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.85
Rot. Bonds3

About methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate

methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate (PubChem CID 121013938) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[benzoyl(methyl)amino]-3-oxopropanoate
PubChem CID121013938
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-[benzoyl(methyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-13(10(14)8-11(15)17-2)12(16)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyMGRSAYXOINVZHG-UHFFFAOYSA-N
XLogP0.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-Diethylbenzamide
CID 15542
N,N-Dimethylbenzamide
CID 11916
N-benzoyl-N-methylglycine
CID 75728
N,N-Dibutylbenzamide
CID 32774
Benzamide, N,N-dipropyl-
CID 139800
Benzoic acid, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670212
Methyl 3-(1-benzoyl-2,2-dimethylhydrazinyl)-2-methylpropanoate
CID 13670218
Benzoic acid, 2-fluoro-, 1-(3-methoxy-2-methyl-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670219
Benzoic acid, 1-(3-ethoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 24835171
Benzoic acid, 2-fluoro-, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 24835172
N-Benzoyl-beta-alanine Methyl Ester
CID 233486
N,N-diallylbenzamide
CID 241028

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate (CID 121013938) is methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate is COC(=O)CC(=O)N(C)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate?
The InChIKey is MGRSAYXOINVZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13(10(14)8-11(15)17-2)12(16)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate?
methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate has a molecular weight of 235.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate is sourced from PubChem (CID 121013938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).