[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

C26H25ClN2O5 — CID 27904476

IUPAC[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
SMILESCc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C26H25ClN2O5/c1-15-12-19(10-11-22(15)29-24(31)20-4-2-3-5-21(20)25(29)32)34-26(33)16-13-23(30)28(14-16)18-8-6-17(27)7-9-18/h6-12,16,20-21H,2-5,13-14H2,1H3/t16-,20-,21-/m0/s1
InChIKeyDAKLRVIWORURDB-NDXORKPFSA-N
MW480.95 g/mol
LogP4.29
Rot. Bonds4

About [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

[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 (PubChem CID 27904476) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID27904476
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name[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
SMILESCc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C26H25ClN2O5/c1-15-12-19(10-11-22(15)29-24(31)20-4-2-3-5-21(20)25(29)32)34-26(33)16-13-23(30)28(14-16)18-8-6-17(27)7-9-18/h6-12,16,20-21H,2-5,13-14H2,1H3/t16-,20-,21-/m0/s1
InChIKeyDAKLRVIWORURDB-NDXORKPFSA-N
XLogP4.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,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
[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
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3631884
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057558
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of [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?
The InChIKey is DAKLRVIWORURDB-NDXORKPFSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-15-12-19(10-11-22(15)29-24(31)20-4-2-3-5-21(20)25(29)32)34-26(33)16-13-23(30)28(14-16)18-8-6-17(27)7-9-18/h6-12,16,20-21H,2-5,13-14H2,1H3/t16-,20-,21-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 480.95 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 27904476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).