methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate

C18H24N2O4 — CID 108958865

IUPACmethyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H24N2O4/c1-18(2,17(23)20-11-5-4-6-12-20)16(22)19-14-9-7-13(8-10-14)15(21)24-3/h7-10H,4-6,11-12H2,1-3H3,(H,19,22)
InChIKeyGWIBIWVYTCTDLW-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate

methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate (PubChem CID 108958865) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
PubChem CID108958865
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H24N2O4/c1-18(2,17(23)20-11-5-4-6-12-20)16(22)19-14-9-7-13(8-10-14)15(21)24-3/h7-10H,4-6,11-12H2,1-3H3,(H,19,22)
InChIKeyGWIBIWVYTCTDLW-UHFFFAOYSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate 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

methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967055
2,2-dimethyl-3-oxo-N-(4-propan-2-ylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108958446
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
N-(3-acetylphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958859
3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967044
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
N-(3,5-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958898
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958506
methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109099926

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate (CID 108958865) is methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)N2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate?
The InChIKey is GWIBIWVYTCTDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,17(23)20-11-5-4-6-12-20)16(22)19-14-9-7-13(8-10-14)15(21)24-3/h7-10H,4-6,11-12H2,1-3H3,(H,19,22).
What are the key properties of methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate?
methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate is sourced from PubChem (CID 108958865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).