(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H18N2O6 — CID 9056725

IUPAC(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)CC2=O)cc1
InChIInChI=1S/C21H18N2O6/c1-28-15-8-6-14(7-9-15)22-11-13(10-18(22)24)21(27)29-12-23-19(25)16-4-2-3-5-17(16)20(23)26/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeySWJCTWDTQGXSOO-ZDUSSCGKSA-N
MW394.38 g/mol
LogP1.85
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056725) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056725
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)CC2=O)cc1
InChIInChI=1S/C21H18N2O6/c1-28-15-8-6-14(7-9-15)22-11-13(10-18(22)24)21(27)29-12-23-19(25)16-4-2-3-5-17(16)20(23)26/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeySWJCTWDTQGXSOO-ZDUSSCGKSA-N
XLogP1.85
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29389160
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5136461
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
2-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 43971017
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 654046
(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057134
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871301
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137219

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056725) is (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)CC2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SWJCTWDTQGXSOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-28-15-8-6-14(7-9-15)22-11-13(10-18(22)24)21(27)29-12-23-19(25)16-4-2-3-5-17(16)20(23)26/h2-9,13H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).