methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate

C20H20N2O5 — CID 23375227

IUPACmethyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C20H20N2O5/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/h2-7,12-13,16-17H,8-10H2,1H3,(H,21,23)/t12-,13-,16-,17+/m0/s1
InChIKeyGUSQRVIGTKPWEJ-MGBSGCIJSA-N
MW368.39 g/mol
LogP1.61
Rot. Bonds5

About methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate

methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate (PubChem CID 23375227) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
PubChem CID23375227
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C20H20N2O5/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/h2-7,12-13,16-17H,8-10H2,1H3,(H,21,23)/t12-,13-,16-,17+/m0/s1
InChIKeyGUSQRVIGTKPWEJ-MGBSGCIJSA-N
XLogP1.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate with MolForge

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Related Compounds

3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 98367128
ethyl 4-[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 98322220
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98208587
2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 124776158
N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98535911
6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-fluorophenyl)hexanamide
CID 18851917
methyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 124628761
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylphenyl)propanamide
CID 6541994
N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
CID 19646213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate (CID 23375227) is methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate?
The InChIKey is GUSQRVIGTKPWEJ-MGBSGCIJSA-N. The full InChI is InChI=1S/C20H20N2O5/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/h2-7,12-13,16-17H,8-10H2,1H3,(H,21,23)/t12-,13-,16-,17+/m0/s1.
What are the key properties of methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate?
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 23375227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).