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

C24H30N2O5 — CID 21175044

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
SMILESCc1cccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C
InChIInChI=1S/C24H30N2O5/c1-12(2)21(26-22(28)19-15-8-9-16(10-15)20(19)23(26)29)24(30)31-11-18(27)25-17-7-5-6-13(3)14(17)4/h5-7,12,15-16,19-21H,8-11H2,1-4H3,(H,25,27)/t15-,16-,19-,20-,21+/m0/s1
InChIKeyUHVHIBCOKNYCIX-JPKZGUTDSA-N
MW426.51 g/mol
LogP2.84
Rot. Bonds6

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

[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate (PubChem CID 21175044) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
PubChem CID21175044
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
SMILESCc1cccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C
InChIInChI=1S/C24H30N2O5/c1-12(2)21(26-22(28)19-15-8-9-16(10-15)20(19)23(26)29)24(30)31-11-18(27)25-17-7-5-6-13(3)14(17)4/h5-7,12,15-16,19-21H,8-11H2,1-4H3,(H,25,27)/t15-,16-,19-,20-,21+/m0/s1
InChIKeyUHVHIBCOKNYCIX-JPKZGUTDSA-N
XLogP2.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.84
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-(2,3-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-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
[2-(4-fluoroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11937517
[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657508
[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-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
phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11880230
[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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 19181185
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate (CID 21175044) is [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate is Cc1cccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
The InChIKey is UHVHIBCOKNYCIX-JPKZGUTDSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-12(2)21(26-22(28)19-15-8-9-16(10-15)20(19)23(26)29)24(30)31-11-18(27)25-17-7-5-6-13(3)14(17)4/h5-7,12,15-16,19-21H,8-11H2,1-4H3,(H,25,27)/t15-,16-,19-,20-,21+/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate has a molecular weight of 426.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] (2R)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate is sourced from PubChem (CID 21175044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).