(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

C22H29NO5 — CID 98183717

IUPAC(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
SMILESCC(C)(C)C(=O)COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)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/t12?,13-,14-,15?,17-,18+/m0/s1
InChIKeyGQKLAOLEABBPNI-KLJZDHPGSA-N
MW387.48 g/mol
LogP2.51
Rot. Bonds4

About (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

(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 (PubChem CID 98183717) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98183717
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(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
SMILESCC(C)(C)C(=O)COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)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/t12?,13-,14-,15?,17-,18+/m0/s1
InChIKeyGQKLAOLEABBPNI-KLJZDHPGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1.
What is the InChIKey of (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?
The InChIKey is GQKLAOLEABBPNI-KLJZDHPGSA-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/t12?,13-,14-,15?,17-,18+/m0/s1.
What are the key properties of (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?
(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 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-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 98183717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).