(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate

C19H23NO4 — CID 101352153

IUPAC(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC23CCC(C(=O)C2=O)C3(C)C)cc1
InChIInChI=1S/C19H23NO4/c1-18(2)14-9-10-19(18,16(22)15(14)21)11-24-17(23)12-5-7-13(8-6-12)20(3)4/h5-8,14H,9-11H2,1-4H3
InChIKeyJITCLEJWWRKWNN-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds4

About (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate

(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate (PubChem CID 101352153) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
PubChem CID101352153
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC23CCC(C(=O)C2=O)C3(C)C)cc1
InChIInChI=1S/C19H23NO4/c1-18(2)14-9-10-19(18,16(22)15(14)21)11-24-17(23)12-5-7-13(8-6-12)20(3)4/h5-8,14H,9-11H2,1-4H3
InChIKeyJITCLEJWWRKWNN-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 175396872
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5240848
(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 129433758
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2387598
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370489
ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 69041241
CID 70858409
CID 70858409
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-(dimethylamino)benzoate
CID 174814731
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 22078949
[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
CID 98115781

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate?
The IUPAC name of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate (CID 101352153) is (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate?
The canonical SMILES for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC23CCC(C(=O)C2=O)C3(C)C)cc1.
What is the InChIKey of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate?
The InChIKey is JITCLEJWWRKWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-18(2)14-9-10-19(18,16(22)15(14)21)11-24-17(23)12-5-7-13(8-6-12)20(3)4/h5-8,14H,9-11H2,1-4H3.
What are the key properties of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate?
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 101352153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).