[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C27H28N2O6 — CID 98214838

IUPAC[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1
InChIInChI=1S/C27H28N2O6/c1-16-13-20(11-12-23(16)29-25(31)21-5-3-4-6-22(21)26(29)32)35-27(33)17-14-24(30)28(15-17)18-7-9-19(34-2)10-8-18/h7-13,17,21-22H,3-6,14-15H2,1-2H3/t17-,21-,22+/m0/s1
InChIKeyQGCOGNJUWUZHGA-BULFRSBZSA-N
MW476.53 g/mol
LogP3.64
Rot. Bonds5

About [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 98214838) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID98214838
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1
InChIInChI=1S/C27H28N2O6/c1-16-13-20(11-12-23(16)29-25(31)21-5-3-4-6-22(21)26(29)32)35-27(33)17-14-24(30)28(15-17)18-7-9-19(34-2)10-8-18/h7-13,17,21-22H,3-6,14-15H2,1-2H3/t17-,21-,22+/m0/s1
InChIKeyQGCOGNJUWUZHGA-BULFRSBZSA-N
XLogP3.64
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904476
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
[4-[(3aS,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808319
[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51529206
[4-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808317
[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056744
[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904449
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
(4-methoxyphenyl) 1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43044149
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135

Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 98214838) is [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1.
What is the InChIKey of [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QGCOGNJUWUZHGA-BULFRSBZSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16-13-20(11-12-23(16)29-25(31)21-5-3-4-6-22(21)26(29)32)35-27(33)17-14-24(30)28(15-17)18-7-9-19(34-2)10-8-18/h7-13,17,21-22H,3-6,14-15H2,1-2H3/t17-,21-,22+/m0/s1.
What are the key properties of [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98214838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).