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

C22H21NO4 — CID 7124701

IUPAC[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H21NO4/c1-14-11-12-16-17(13-14)21(25)23(20(16)24)18-9-5-6-10-19(18)27-22(26)15-7-3-2-4-8-15/h2-10,14,16-17H,11-13H2,1H3/t14-,16+,17-/m1/s1
InChIKeyUZWHLOJRFBMUGX-HYVNUMGLSA-N
MW363.41 g/mol
LogP3.83
Rot. Bonds3

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

[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate (PubChem CID 7124701) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
PubChem CID7124701
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H21NO4/c1-14-11-12-16-17(13-14)21(25)23(20(16)24)18-9-5-6-10-19(18)27-22(26)15-7-3-2-4-8-15/h2-10,14,16-17H,11-13H2,1H3/t14-,16+,17-/m1/s1
InChIKeyUZWHLOJRFBMUGX-HYVNUMGLSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.83
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'}

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Related Compounds

[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7000603
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
CID 7297993
[2-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 7242094
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 7279942
(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124715066
[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate
CID 2173228
[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 2301395
2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2919504
(3aR,5R,7aS)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292423
(3aS,5R,7aR)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98254827
[2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124763103
(4-bromophenyl) 2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2925339

Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate?
The IUPAC name of [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate (CID 7124701) is [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate.
What is the SMILES notation for [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate?
The canonical SMILES for [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate is C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate?
The InChIKey is UZWHLOJRFBMUGX-HYVNUMGLSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-11-12-16-17(13-14)21(25)23(20(16)24)18-9-5-6-10-19(18)27-22(26)15-7-3-2-4-8-15/h2-10,14,16-17H,11-13H2,1H3/t14-,16+,17-/m1/s1.
What are the key properties of [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate?
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate has a molecular weight of 363.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate is sourced from PubChem (CID 7124701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).