[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C21H23NO5 — CID 7572216

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCCc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C21H23NO5/c1-3-14-8-10-15(11-9-14)18(23)12-27-21(26)13(2)22-19(24)16-6-4-5-7-17(16)20(22)25/h4-5,8-11,13,16-17H,3,6-7,12H2,1-2H3/t13-,16-,17-/m0/s1
InChIKeySTRXGJRKOMCONO-JQFCIGGWSA-N
MW369.42 g/mol
LogP2.31
Rot. Bonds6

About [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7572216) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7572216
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCCc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C21H23NO5/c1-3-14-8-10-15(11-9-14)18(23)12-27-21(26)13(2)22-19(24)16-6-4-5-7-17(16)20(22)25/h4-5,8-11,13,16-17H,3,6-7,12H2,1-2H3/t13-,16-,17-/m0/s1
InChIKeySTRXGJRKOMCONO-JQFCIGGWSA-N
XLogP2.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7824549
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846164
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572453
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644687
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644691
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572220
[2-(4-ethoxyphenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572860
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8000554
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572186
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572349
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7572216) is [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is CCc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is STRXGJRKOMCONO-JQFCIGGWSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-14-8-10-15(11-9-14)18(23)12-27-21(26)13(2)22-19(24)16-6-4-5-7-17(16)20(22)25/h4-5,8-11,13,16-17H,3,6-7,12H2,1-2H3/t13-,16-,17-/m0/s1.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 369.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).