methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate

C23H19ClN2O6 — CID 134820884

IUPACmethyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCC(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN2O6/c1-32-21(30)18(13-6-8-14(24)9-7-13)25-22(31)23(11-10-15(27)12-23)26-19(28)16-4-2-3-5-17(16)20(26)29/h2-9,18H,10-12H2,1H3,(H,25,31)/t18-,23?/m0/s1
InChIKeyVAOWKGQMRWFCEL-XNUZUHMRSA-N
MW454.87 g/mol
LogP2.46
Rot. Bonds5

About methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate

methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate (PubChem CID 134820884) has the molecular formula C23H19ClN2O6 and a molecular weight of 454.87 g/mol. Its IUPAC name is methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate
PubChem CID134820884
Molecular FormulaC23H19ClN2O6
Molecular Weight454.87 g/mol
Exact Mass454.09
IUPAC Namemethyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCC(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN2O6/c1-32-21(30)18(13-6-8-14(24)9-7-13)25-22(31)23(11-10-15(27)12-23)26-19(28)16-4-2-3-5-17(16)20(26)29/h2-9,18H,10-12H2,1H3,(H,25,31)/t18-,23?/m0/s1
InChIKeyVAOWKGQMRWFCEL-XNUZUHMRSA-N
XLogP2.46
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate (CID 134820884) is methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)C1(N2C(=O)c3ccccc3C2=O)CCC(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate?
The InChIKey is VAOWKGQMRWFCEL-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H19ClN2O6/c1-32-21(30)18(13-6-8-14(24)9-7-13)25-22(31)23(11-10-15(27)12-23)26-19(28)16-4-2-3-5-17(16)20(26)29/h2-9,18H,10-12H2,1H3,(H,25,31)/t18-,23?/m0/s1.
What are the key properties of methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate?
methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate has a molecular weight of 454.87 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chlorophenyl)-2-[[1-(1,3-dioxoisoindol-2-yl)-3-oxocyclopentanecarbonyl]amino]acetate is sourced from PubChem (CID 134820884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).