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

C22H20N2O6 — CID 29389160

IUPAC(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)CC2=O)cc1
InChIInChI=1S/C22H20N2O6/c1-2-29-16-9-7-15(8-10-16)23-12-14(11-19(23)25)22(28)30-13-24-20(26)17-5-3-4-6-18(17)21(24)27/h3-10,14H,2,11-13H2,1H3/t14-/m0/s1
InChIKeyABAAQTJIYCTTNN-AWEZNQCLSA-N
MW408.41 g/mol
LogP2.24
Rot. Bonds6

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

(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 29389160) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID29389160
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)CC2=O)cc1
InChIInChI=1S/C22H20N2O6/c1-2-29-16-9-7-15(8-10-16)23-12-14(11-19(23)25)22(28)30-13-24-20(26)17-5-3-4-6-18(17)21(24)27/h3-10,14H,2,11-13H2,1H3/t14-/m0/s1
InChIKeyABAAQTJIYCTTNN-AWEZNQCLSA-N
XLogP2.24
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.24
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-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056725
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057365
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5136461
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(3-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220297
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
N-(4-ethoxyphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3693269
[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124579995
[(1S)-1-cyanoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29389263

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 29389160) is (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(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-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ABAAQTJIYCTTNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-2-29-16-9-7-15(8-10-16)23-12-14(11-19(23)25)22(28)30-13-24-20(26)17-5-3-4-6-18(17)21(24)27/h3-10,14H,2,11-13H2,1H3/t14-/m0/s1.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.24, 6 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-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 29389160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).