[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

C21H23ClN2O6 — CID 28840535

IUPAC[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
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C21H23ClN2O6/c1-10(24-19(26)17-11-3-4-12(7-11)18(17)20(24)27)21(28)30-9-16(25)23-14-8-13(22)5-6-15(14)29-2/h5-6,8,10-12,17-18H,3-4,7,9H2,1-2H3,(H,23,25)/t10-,11-,12+,17-,18-/m0/s1
InChIKeyGPYWZWZCCUUMRU-FOXVFAIDSA-N
MW434.88 g/mol
LogP2.25
Rot. Bonds6

About [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

[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 (PubChem CID 28840535) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID28840535
Molecular FormulaC21H23ClN2O6
Molecular Weight434.88 g/mol
Exact Mass434.12
IUPAC Name[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
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C21H23ClN2O6/c1-10(24-19(26)17-11-3-4-12(7-11)18(17)20(24)27)21(28)30-9-16(25)23-14-8-13(22)5-6-15(14)29-2/h5-6,8,10-12,17-18H,3-4,7,9H2,1-2H3,(H,23,25)/t10-,11-,12+,17-,18-/m0/s1
InChIKeyGPYWZWZCCUUMRU-FOXVFAIDSA-N
XLogP2.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-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
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
[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-(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-(2,3-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-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3976161
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572524
[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-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867861
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of [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?
The InChIKey is GPYWZWZCCUUMRU-FOXVFAIDSA-N. The full InChI is InChI=1S/C21H23ClN2O6/c1-10(24-19(26)17-11-3-4-12(7-11)18(17)20(24)27)21(28)30-9-16(25)23-14-8-13(22)5-6-15(14)29-2/h5-6,8,10-12,17-18H,3-4,7,9H2,1-2H3,(H,23,25)/t10-,11-,12+,17-,18-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 434.88 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 28840535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).