[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

C22H25NO5 — CID 11894257

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C
InChIInChI=1S/C22H25NO5/c1-11-4-5-14(8-12(11)2)17(24)10-28-22(27)13(3)23-20(25)18-15-6-7-16(9-15)19(18)21(23)26/h4-5,8,13,15-16,18-19H,6-7,9-10H2,1-3H3/t13-,15-,16+,18-,19-/m0/s1
InChIKeyFPQTVTQNYLPYPC-DRACIFKTSA-N
MW383.44 g/mol
LogP2.45
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 11894257) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
PubChem CID11894257
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C
InChIInChI=1S/C22H25NO5/c1-11-4-5-14(8-12(11)2)17(24)10-28-22(27)13(3)23-20(25)18-15-6-7-16(9-15)19(18)21(23)26/h4-5,8,13,15-16,18-19H,6-7,9-10H2,1-3H3/t13-,15-,16+,18-,19-/m0/s1
InChIKeyFPQTVTQNYLPYPC-DRACIFKTSA-N
XLogP2.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate with MolForge

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11894334
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 124728243
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 98335637
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 4161622
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11894237
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate
CID 5069479
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2,6-bis[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
CID 40735704
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945577
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175784
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945580
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175722
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2924783

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 11894257) is [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is Cc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The InChIKey is FPQTVTQNYLPYPC-DRACIFKTSA-N. The full InChI is InChI=1S/C22H25NO5/c1-11-4-5-14(8-12(11)2)17(24)10-28-22(27)13(3)23-20(25)18-15-6-7-16(9-15)19(18)21(23)26/h4-5,8,13,15-16,18-19H,6-7,9-10H2,1-3H3/t13-,15-,16+,18-,19-/m0/s1.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 383.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 11894257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).