(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C21H19NO5 — CID 9138528

IUPAC(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(=O)c1ccc(OC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO5/c1-12(2)18(21(26)27-15-10-8-14(9-11-15)13(3)23)22-19(24)16-6-4-5-7-17(16)20(22)25/h4-12,18H,1-3H3/t18-/m0/s1
InChIKeyCCKAAOQMCSMSJX-SFHVURJKSA-N
MW365.39 g/mol
LogP3.12
Rot. Bonds5

About (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 9138528) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID9138528
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(=O)c1ccc(OC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO5/c1-12(2)18(21(26)27-15-10-8-14(9-11-15)13(3)23)22-19(24)16-6-4-5-7-17(16)20(22)25/h4-12,18H,1-3H3/t18-/m0/s1
InChIKeyCCKAAOQMCSMSJX-SFHVURJKSA-N
XLogP3.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.12
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-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002
(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 6593050
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748001
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19170750
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748040
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19172732
2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748067

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 9138528) is (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(=O)c1ccc(OC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is CCKAAOQMCSMSJX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12(2)18(21(26)27-15-10-8-14(9-11-15)13(3)23)22-19(24)16-6-4-5-7-17(16)20(22)25/h4-12,18H,1-3H3/t18-/m0/s1.
What are the key properties of (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 365.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 9138528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).