2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C21H19FN2O7S — CID 2461321

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O7S/c22-13-5-7-15(8-6-13)32(29,30)24-12-14(25)11-18(24)21(28)31-10-9-23-19(26)16-3-1-2-4-17(16)20(23)27/h1-8,14,18,25H,9-12H2/t14-,18-/m0/s1
InChIKeyUIXBYGMQNRIEJS-KSSFIOAISA-N
MW462.46 g/mol
LogP0.79
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 2461321) has the molecular formula C21H19FN2O7S and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID2461321
Molecular FormulaC21H19FN2O7S
Molecular Weight462.46 g/mol
Exact Mass462.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O7S/c22-13-5-7-15(8-6-13)32(29,30)24-12-14(25)11-18(24)21(28)31-10-9-23-19(26)16-3-1-2-4-17(16)20(23)27/h1-8,14,18,25H,9-12H2/t14-,18-/m0/s1
InChIKeyUIXBYGMQNRIEJS-KSSFIOAISA-N
XLogP0.79
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 2461321) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is UIXBYGMQNRIEJS-KSSFIOAISA-N. The full InChI is InChI=1S/C21H19FN2O7S/c22-13-5-7-15(8-6-13)32(29,30)24-12-14(25)11-18(24)21(28)31-10-9-23-19(26)16-3-1-2-4-17(16)20(23)27/h1-8,14,18,25H,9-12H2/t14-,18-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 462.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 2461321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).