(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H12N2O3 — CID 6544340

IUPAC(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)no1
InChIInChI=1S/C12H12N2O3/c1-7-6-10(13-17-7)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,6,8-9H,4-5H2,1H3/t8-,9-/m0/s1
InChIKeySSJFYMQRXCTMAV-IUCAKERBSA-N
MW232.24 g/mol
LogP1.44
Rot. Bonds1

About (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6544340) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6544340
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)no1
InChIInChI=1S/C12H12N2O3/c1-7-6-10(13-17-7)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,6,8-9H,4-5H2,1H3/t8-,9-/m0/s1
InChIKeySSJFYMQRXCTMAV-IUCAKERBSA-N
XLogP1.44
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3149893
(3aR,4S,7aR)-4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7261011
(3aS,4R,7aS)-4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552517
5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3467083
(1R,2S,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871787
(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575695
(1R,2S,6S,7R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98186393
(1S,2S,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567287
(1S,2R,6S,7S,8R,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752642
(1S,2S,6R,7S,8S,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752639
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902829
(1S,2R,6S,7R,8S)-4-(5-methyl-1,2-oxazol-3-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11905322

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6544340) is (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)no1.
What is the InChIKey of (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SSJFYMQRXCTMAV-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-6-10(13-17-7)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,6,8-9H,4-5H2,1H3/t8-,9-/m0/s1.
What are the key properties of (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 232.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6544340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).