[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate

C23H23NO4 — CID 124772777

IUPAC[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)Cc4ccccc4)c3)C(=O)[C@H]2C1
InChIInChI=1S/C23H23NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(14-17)28-21(25)13-16-6-3-2-4-7-16/h2-9,14-15,19-20H,10-13H2,1H3/t15-,19+,20+/m1/s1
InChIKeyGJKUHIJCXMJRBY-XPGWFJOJSA-N
MW377.44 g/mol
LogP3.76
Rot. Bonds4

About [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate

[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate (PubChem CID 124772777) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
PubChem CID124772777
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)Cc4ccccc4)c3)C(=O)[C@H]2C1
InChIInChI=1S/C23H23NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(14-17)28-21(25)13-16-6-3-2-4-7-16/h2-9,14-15,19-20H,10-13H2,1H3/t15-,19+,20+/m1/s1
InChIKeyGJKUHIJCXMJRBY-XPGWFJOJSA-N
XLogP3.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate with MolForge

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Related Compounds

[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 7297987
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297998
(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99736229
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 7279949
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808063
[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate
CID 7165779
(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713322
(3,4-dimethylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11879413
(3aR,5S,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6595539
(3aS,5R,7aS)-2-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98255032

Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate?
The IUPAC name of [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate (CID 124772777) is [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate.
What is the SMILES notation for [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate?
The canonical SMILES for [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate is C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)Cc4ccccc4)c3)C(=O)[C@H]2C1.
What is the InChIKey of [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate?
The InChIKey is GJKUHIJCXMJRBY-XPGWFJOJSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(14-17)28-21(25)13-16-6-3-2-4-7-16/h2-9,14-15,19-20H,10-13H2,1H3/t15-,19+,20+/m1/s1.
What are the key properties of [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate?
[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate has a molecular weight of 377.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate is sourced from PubChem (CID 124772777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).