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

C21H24N2O5 — CID 11945650

IUPAC[2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C21H24N2O5/c1-12-4-2-3-5-15(12)22-16(24)11-28-17(25)8-9-23-20(26)18-13-6-7-14(10-13)19(18)21(23)27/h2-5,13-14,18-19H,6-11H2,1H3,(H,22,24)/t13-,14+,18-,19+
InChIKeyFPAZJIKZHPKOHU-SLDRDFCHSA-N
MW384.43 g/mol
LogP1.90
Rot. Bonds6

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

[2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 11945650) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
PubChem CID11945650
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C21H24N2O5/c1-12-4-2-3-5-15(12)22-16(24)11-28-17(25)8-9-23-20(26)18-13-6-7-14(10-13)19(18)21(23)27/h2-5,13-14,18-19H,6-11H2,1H3,(H,22,24)/t13-,14+,18-,19+
InChIKeyFPAZJIKZHPKOHU-SLDRDFCHSA-N
XLogP1.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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'}

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175856
[2-(2-ethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945666
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175833
[2-(2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635390
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175864
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945639
[2-(2-ethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98324225
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945391
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635354
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175640
[2-(2-chloroanilino)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175642
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

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 11945650) is [2-(2-methylanilino)-2-oxoethyl] 3-[(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-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is Cc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The InChIKey is FPAZJIKZHPKOHU-SLDRDFCHSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12-4-2-3-5-15(12)22-16(24)11-28-17(25)8-9-23-20(26)18-13-6-7-14(10-13)19(18)21(23)27/h2-5,13-14,18-19H,6-11H2,1H3,(H,22,24)/t13-,14+,18-,19+.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
[2-(2-methylanilino)-2-oxoethyl] 3-[(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, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 11945650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).