[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C25H27NO5 — CID 22748005

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27NO5/c1-15(2)21(26-22(28)18-8-6-7-9-19(18)23(26)29)24(30)31-14-20(27)16-10-12-17(13-11-16)25(3,4)5/h6-13,15,21H,14H2,1-5H3/t21-/m1/s1
InChIKeyYKKHYMHNBIVKLU-OAQYLSRUSA-N
MW421.49 g/mol
LogP4.03
Rot. Bonds6

About [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748005) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748005
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H27NO5/c1-15(2)21(26-22(28)18-8-6-7-9-19(18)23(26)29)24(30)31-14-20(27)16-10-12-17(13-11-16)25(3,4)5/h6-13,15,21H,14H2,1-5H3/t21-/m1/s1
InChIKeyYKKHYMHNBIVKLU-OAQYLSRUSA-N
XLogP4.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8666972
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748031
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748005) is [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is YKKHYMHNBIVKLU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15(2)21(26-22(28)18-8-6-7-9-19(18)23(26)29)24(30)31-14-20(27)16-10-12-17(13-11-16)25(3,4)5/h6-13,15,21H,14H2,1-5H3/t21-/m1/s1.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 421.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).