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

C21H24N2O5 — CID 11945540

IUPAC[2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H24N2O5/c1-11-3-7-15(8-4-11)22-16(24)10-28-21(27)12(2)23-19(25)17-13-5-6-14(9-13)18(17)20(23)26/h3-4,7-8,12-14,17-18H,5-6,9-10H2,1-2H3,(H,22,24)/t12-,13-,14+,17-,18+/m1/s1
InChIKeyKTCSLCJNCVTZCA-KAISUZLGSA-N
MW384.43 g/mol
LogP1.90
Rot. Bonds5

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

[2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 11945540) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
PubChem CID11945540
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H24N2O5/c1-11-3-7-15(8-4-11)22-16(24)10-28-21(27)12(2)23-19(25)17-13-5-6-14(9-13)18(17)20(23)26/h3-4,7-8,12-14,17-18H,5-6,9-10H2,1-2H3,(H,22,24)/t12-,13-,14+,17-,18+/m1/s1
InChIKeyKTCSLCJNCVTZCA-KAISUZLGSA-N
XLogP1.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,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-(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-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175739
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945502
[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-(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-(3-chloroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945533
[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945583
[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945581
[2-(2-ethylanilino)-2-oxoethyl] (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175798

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 11945540) is [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is Cc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The InChIKey is KTCSLCJNCVTZCA-KAISUZLGSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-11-3-7-15(8-4-11)22-16(24)10-28-21(27)12(2)23-19(25)17-13-5-6-14(9-13)18(17)20(23)26/h3-4,7-8,12-14,17-18H,5-6,9-10H2,1-2H3,(H,22,24)/t12-,13-,14+,17-,18+/m1/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 384.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 11945540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).