2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C20H18N2O6 — CID 7118477

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c23-16(11-22-19(26)14-7-3-4-8-15(14)20(22)27)28-10-9-21-17(24)12-5-1-2-6-13(12)18(21)25/h1-6,14-15H,7-11H2/t14-,15-/m0/s1
InChIKeyDZPNMEMSYIABDQ-GJZGRUSLSA-N
MW382.37 g/mol
LogP0.78
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 7118477) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID7118477
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c23-16(11-22-19(26)14-7-3-4-8-15(14)20(22)27)28-10-9-21-17(24)12-5-1-2-6-13(12)18(21)25/h1-6,14-15H,7-11H2/t14-,15-/m0/s1
InChIKeyDZPNMEMSYIABDQ-GJZGRUSLSA-N
XLogP0.78
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 42968304
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556654
cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794372
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632681
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
CID 4042617
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenylphenoxy)acetate
CID 8920001
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577
3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate
CID 110495090
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 42976139

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 7118477) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is DZPNMEMSYIABDQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H18N2O6/c23-16(11-22-19(26)14-7-3-4-8-15(14)20(22)27)28-10-9-21-17(24)12-5-1-2-6-13(12)18(21)25/h1-6,14-15H,7-11H2/t14-,15-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 382.37 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7118477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).