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

C17H17NO4 — CID 153353676

IUPAC[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C17H17NO4/c1-11(19)22-14-9-5-8-13-15(14)17(21)18(16(13)20)10-12-6-3-2-4-7-12/h2-7,9,13-15H,8,10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyXYPCKQFRAUVUIQ-ZNMIVQPWSA-N
MW299.33 g/mol
LogP1.68
Rot. Bonds3

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

[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate (PubChem CID 153353676) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
PubChem CID153353676
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C17H17NO4/c1-11(19)22-14-9-5-8-13-15(14)17(21)18(16(13)20)10-12-6-3-2-4-7-12/h2-7,9,13-15H,8,10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyXYPCKQFRAUVUIQ-ZNMIVQPWSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.68
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'}

Analyze [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate with MolForge

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Related Compounds

[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
5-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 177172129
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952
(3aS,7aS)-2-[[3-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98345775
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
The IUPAC name of [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate (CID 153353676) is [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate is CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
The InChIKey is XYPCKQFRAUVUIQ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11(19)22-14-9-5-8-13-15(14)17(21)18(16(13)20)10-12-6-3-2-4-7-12/h2-7,9,13-15H,8,10H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate?
[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate has a molecular weight of 299.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate is sourced from PubChem (CID 153353676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).