phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C19H15NO5 — CID 695300

IUPACphenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-12(19(24)25-11-16(21)13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyBKUAISSQPCDMKW-LBPRGKRZSA-N
MW337.33 g/mol
LogP2.10
Rot. Bonds5

About phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 695300) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namephenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID695300
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namephenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-12(19(24)25-11-16(21)13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyBKUAISSQPCDMKW-LBPRGKRZSA-N
XLogP2.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.10
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-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926289
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 6552560
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
phenacyl (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98093621
phenacyl (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98093616

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 695300) is phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is BKUAISSQPCDMKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15NO5/c1-12(19(24)25-11-16(21)13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3/t12-/m0/s1.
What are the key properties of phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 337.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 695300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).