methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate

C20H22N2O5 — CID 2924545

IUPACmethyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-27-20(26)11-4-6-14(7-5-11)21-15(23)8-9-22-18(24)16-12-2-3-13(10-12)17(16)19(22)25/h4-7,12-13,16-17H,2-3,8-10H2,1H3,(H,21,23)
InChIKeyGFLXDNHNMXOWEX-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.83
Rot. Bonds5

About methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate

methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate (PubChem CID 2924545) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate
PubChem CID2924545
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C20H22N2O5/c1-27-20(26)11-4-6-14(7-5-11)21-15(23)8-9-22-18(24)16-12-2-3-13(10-12)17(16)19(22)25/h4-7,12-13,16-17H,2-3,8-10H2,1H3,(H,21,23)
InChIKeyGFLXDNHNMXOWEX-UHFFFAOYSA-N
XLogP1.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate with MolForge

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Related Compounds

4-[[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid
CID 4099463
Methyl 4-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]benzoate
CID 4517369
methyl 4-{[(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)methyl]amino}benzoate
CID 2883026
methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate
CID 56950156
methyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate
CID 2787705
Ethyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788214
Methyl 4-({[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)benzoate
CID 2890459
Methyl 4-({[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
CID 2984196
ethyl 3-{[(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetyl]amino}benzoate
CID 3241336
butyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3732703
3-{[4-(Propoxycarbonyl)anilino]carbonyl}bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3750094
isobutyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3763617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate (CID 2924545) is methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate?
The InChIKey is GFLXDNHNMXOWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-27-20(26)11-4-6-14(7-5-11)21-15(23)8-9-22-18(24)16-12-2-3-13(10-12)17(16)19(22)25/h4-7,12-13,16-17H,2-3,8-10H2,1H3,(H,21,23).
What are the key properties of methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate?
methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 2924545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).