ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C19H17NO4 — CID 830179

IUPACethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h3-11,16H,2,12H2,1H3/t16-/m0/s1
InChIKeyDYGUJTAGRHYCOM-INIZCTEOSA-N
MW323.35 g/mol
LogP2.46
Rot. Bonds5

About ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 830179) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID830179
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h3-11,16H,2,12H2,1H3/t16-/m0/s1
InChIKeyDYGUJTAGRHYCOM-INIZCTEOSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
CID 169354571
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 169368158
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-(1-diethoxyphosphoryl-1-oxo-3-phenylpropan-2-yl)isoindole-1,3-dione
CID 14755430
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 830179) is ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is DYGUJTAGRHYCOM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h3-11,16H,2,12H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 323.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 830179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).