[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

C20H21ClN2O5 — CID 11945533

IUPAC[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
SMILESC[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C20H21ClN2O5/c1-10(20(27)28-9-15(24)22-14-4-2-3-13(21)8-14)23-18(25)16-11-5-6-12(7-11)17(16)19(23)26/h2-4,8,10-12,16-17H,5-7,9H2,1H3,(H,22,24)/t10-,11-,12+,16+,17+/m1/s1
InChIKeyIBJJEWNOAFIWIV-FRDNIWNGSA-N
MW404.85 g/mol
LogP2.24
Rot. Bonds5

About [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

[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 (PubChem CID 11945533) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11945533
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[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
SMILESC[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C20H21ClN2O5/c1-10(20(27)28-9-15(24)22-14-4-2-3-13(21)8-14)23-18(25)16-11-5-6-12(7-11)17(16)19(23)26/h2-4,8,10-12,16-17H,5-7,9H2,1H3,(H,22,24)/t10-,11-,12+,16+,17+/m1/s1
InChIKeyIBJJEWNOAFIWIV-FRDNIWNGSA-N
XLogP2.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 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

[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-(3-nitroanilino)-2-oxoethyl] (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945494
[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-(3,4-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-(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
[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175651
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945518
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 28840535
[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-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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of [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?
The InChIKey is IBJJEWNOAFIWIV-FRDNIWNGSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-10(20(27)28-9-15(24)22-14-4-2-3-13(21)8-14)23-18(25)16-11-5-6-12(7-11)17(16)19(23)26/h2-4,8,10-12,16-17H,5-7,9H2,1H3,(H,22,24)/t10-,11-,12+,16+,17+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 404.85 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11945533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).