(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate

C22H29NO5 — CID 3654595

IUPAC(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)C1CCC(N2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C22H29NO5/c1-22(2,3)16(24)11-28-21(27)12-6-8-15(9-7-12)23-19(25)17-13-4-5-14(10-13)18(17)20(23)26/h4-5,12-15,17-18H,6-11H2,1-3H3
InChIKeyGQKLAOLEABBPNI-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.51
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate

(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate (PubChem CID 3654595) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate
PubChem CID3654595
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)C1CCC(N2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C22H29NO5/c1-22(2,3)16(24)11-28-21(27)12-6-8-15(9-7-12)23-19(25)17-13-4-5-14(10-13)18(17)20(23)26/h4-5,12-15,17-18H,6-11H2,1-3H3
InChIKeyGQKLAOLEABBPNI-UHFFFAOYSA-N
XLogP2.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxylic acid
CID 2915512
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 2288646
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 2288647
4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 6595477
4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 6595478
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 18153880
4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 18153881
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 42560324
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 98064165
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 98064166
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 98142876
(3,3-dimethyl-2-oxobutyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98183717

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate (CID 3654595) is (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate is CC(C)(C)C(=O)COC(=O)C1CCC(N2C(=O)C3C4C=CC(C4)C3C2=O)CC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate?
The InChIKey is GQKLAOLEABBPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-22(2,3)16(24)11-28-21(27)12-6-8-15(9-7-12)23-19(25)17-13-4-5-14(10-13)18(17)20(23)26/h4-5,12-15,17-18H,6-11H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate?
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 3654595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).