[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate

C19H17NO5 — CID 102589815

IUPAC[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO5/c1-13(21)25-15(12-24-14-7-3-2-4-8-14)11-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyHJWXQSRPYMPZKN-HNNXBMFYSA-N
MW339.35 g/mol
LogP2.29
Rot. Bonds6

About [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate

[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate (PubChem CID 102589815) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
PubChem CID102589815
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1ccccc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO5/c1-13(21)25-15(12-24-14-7-3-2-4-8-14)11-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10,15H,11-12H2,1H3/t15-/m0/s1
InChIKeyHJWXQSRPYMPZKN-HNNXBMFYSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.29
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

[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 101070696
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
[1-phenoxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl] acetate
CID 57020685
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate
CID 101129348
[1-phenoxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 163634845
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
The IUPAC name of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate (CID 102589815) is [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate is CC(=O)O[C@H](COc1ccccc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
The InChIKey is HJWXQSRPYMPZKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-13(21)25-15(12-24-14-7-3-2-4-8-14)11-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10,15H,11-12H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate?
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate has a molecular weight of 339.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate is sourced from PubChem (CID 102589815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).