(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate

C20H23NO4 — CID 19132467

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C20H23NO4/c1-19(2)12-8-9-20(19,3)15(10-12)25-16(22)11-21-17(23)13-6-4-5-7-14(13)18(21)24/h4-7,12,15H,8-11H2,1-3H3
InChIKeySXCYGHMQDJGWAD-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.04
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 19132467) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID19132467
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C20H23NO4/c1-19(2)12-8-9-20(19,3)15(10-12)25-16(22)11-21-17(23)13-6-4-5-7-14(13)18(21)24/h4-7,12,15H,8-11H2,1-3H3
InChIKeySXCYGHMQDJGWAD-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate with MolForge

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Related Compounds

2-[2-[[(1S,2S,5S,8S,9R)-9-hydroxy-4,4,8-trimethyl-2-tricyclo[6.3.1.01,5]dodecanyl]oxy]ethyl]isoindole-1,3-dione
CID 76322353
(1,3-dioxoisoindol-2-yl)methyl (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
CID 15226718
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(5-Methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2925732
Ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3103008
2-(1,3-Dioxoisoindolin-2-yl)ethyl 2-phenylbutanoate
CID 4985591
cyclohexyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 747100
Ethyl 3-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 11290015
Ethyl 3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 12968186
Methyl 3-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 101207743
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 102337438
[1-(1,3-Dioxoisoindol-2-yl)-3-phenylpropan-2-yl] acetate
CID 135006109

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 19132467) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate is CC1(C)C2CCC1(C)C(OC(=O)CN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is SXCYGHMQDJGWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-19(2)12-8-9-20(19,3)15(10-12)25-16(22)11-21-17(23)13-6-4-5-7-14(13)18(21)24/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 341.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 19132467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).