(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate

C18H19NO4 — CID 153315420

IUPAC(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
SMILESCC12CCC(C(=O)ON3C(=O)c4ccccc4C3=O)(CC1)CC2
InChIInChI=1S/C18H19NO4/c1-17-6-9-18(10-7-17,11-8-17)16(22)23-19-14(20)12-4-2-3-5-13(12)15(19)21/h2-5H,6-11H2,1H3
InChIKeyGBYXPZJDEXHDBS-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.10
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate

(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 153315420) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID153315420
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
SMILESCC12CCC(C(=O)ON3C(=O)c4ccccc4C3=O)(CC1)CC2
InChIInChI=1S/C18H19NO4/c1-17-6-9-18(10-7-17,11-8-17)16(22)23-19-14(20)12-4-2-3-5-13(12)15(19)21/h2-5H,6-11H2,1H3
InChIKeyGBYXPZJDEXHDBS-UHFFFAOYSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 154727003
(1,3-dioxoisoindol-2-yl) 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 170730481
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate
CID 102587184
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
CID 58373797
CID 58373797
(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549
(1,3-dioxoisoindol-2-yl) 4-fluorocyclohexane-1-carboxylate
CID 162341521
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate (CID 153315420) is (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate is CC12CCC(C(=O)ON3C(=O)c4ccccc4C3=O)(CC1)CC2.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is GBYXPZJDEXHDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-17-6-9-18(10-7-17,11-8-17)16(22)23-19-14(20)12-4-2-3-5-13(12)15(19)21/h2-5H,6-11H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate?
(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 153315420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).