(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C18H17NO5 — CID 8763755

IUPAC(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCC(=O)c1ccc(OC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C18H17NO5/c1-11(20)12-6-8-13(9-7-12)24-16(21)10-19-17(22)14-4-2-3-5-15(14)18(19)23/h2-3,6-9,14-15H,4-5,10H2,1H3/t14-,15-/m1/s1
InChIKeyNITYDCUACAWPJW-HUUCEWRRSA-N
MW327.34 g/mol
LogP1.75
Rot. Bonds4

About (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 8763755) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID8763755
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCC(=O)c1ccc(OC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C18H17NO5/c1-11(20)12-6-8-13(9-7-12)24-16(21)10-19-17(22)14-4-2-3-5-15(14)18(19)23/h2-3,6-9,14-15H,4-5,10H2,1H3/t14-,15-/m1/s1
InChIKeyNITYDCUACAWPJW-HUUCEWRRSA-N
XLogP1.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7931069
(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2667017
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933
methyl 4-[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124715640
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794372
naphthalen-2-yl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7926836
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924816
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2535479

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 8763755) is (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is CC(=O)c1ccc(OC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is NITYDCUACAWPJW-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11(20)12-6-8-13(9-7-12)24-16(21)10-19-17(22)14-4-2-3-5-15(14)18(19)23/h2-3,6-9,14-15H,4-5,10H2,1H3/t14-,15-/m1/s1.
What are the key properties of (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 327.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 8763755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).