2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C20H17NO5 — CID 22110471

IUPAC2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO5/c1-13(22)12-26-20(25)17(11-14-7-3-2-4-8-14)21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10,17H,11-12H2,1H3/t17-/m1/s1
InChIKeyJQIKCQXYGWHDFW-QGZVFWFLSA-N
MW351.36 g/mol
LogP2.03
Rot. Bonds6

About 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 22110471) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID22110471
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO5/c1-13(22)12-26-20(25)17(11-14-7-3-2-4-8-14)21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10,17H,11-12H2,1H3/t17-/m1/s1
InChIKeyJQIKCQXYGWHDFW-QGZVFWFLSA-N
XLogP2.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.03
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

[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318355
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318356
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 5105935

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 22110471) is 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is JQIKCQXYGWHDFW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17NO5/c1-13(22)12-26-20(25)17(11-14-7-3-2-4-8-14)21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10,17H,11-12H2,1H3/t17-/m1/s1.
What are the key properties of 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 351.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 22110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).