(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H17NO3 — CID 1291777

IUPAC(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1
InChIInChI=1S/C17H17NO3/c1-10-5-3-8-14-15(10)17(21)18(16(14)20)13-7-4-6-12(9-13)11(2)19/h3-7,9-10,14-15H,8H2,1-2H3/t10-,14-,15+/m1/s1
InChIKeyCNRQOXVGJOGGAK-KMUNFCNLSA-N
MW283.33 g/mol
LogP2.59
Rot. Bonds2

About (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1291777) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1291777
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1
InChIInChI=1S/C17H17NO3/c1-10-5-3-8-14-15(10)17(21)18(16(14)20)13-7-4-6-12(9-13)11(2)19/h3-7,9-10,14-15H,8H2,1-2H3/t10-,14-,15+/m1/s1
InChIKeyCNRQOXVGJOGGAK-KMUNFCNLSA-N
XLogP2.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11898332
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7334481
3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98141403
(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129424531
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11894288
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216957
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2924966
[3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate
CID 1304765

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1291777) is (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)c1.
What is the InChIKey of (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CNRQOXVGJOGGAK-KMUNFCNLSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-5-3-8-14-15(10)17(21)18(16(14)20)13-7-4-6-12(9-13)11(2)19/h3-7,9-10,14-15H,8H2,1-2H3/t10-,14-,15+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1291777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).