[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C17H17FN2O5S — CID 11908704

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)c1ccc[nH]1
InChIInChI=1S/C17H17FN2O5S/c18-12-5-1-2-8-16(12)26(23,24)20-10-4-7-14(20)17(22)25-11-15(21)13-6-3-9-19-13/h1-3,5-6,8-9,14,19H,4,7,10-11H2/t14-/m0/s1
InChIKeyCUMBZWCDKLBGCB-AWEZNQCLSA-N
MW380.40 g/mol
LogP1.73
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11908704) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11908704
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)c1ccc[nH]1
InChIInChI=1S/C17H17FN2O5S/c18-12-5-1-2-8-16(12)26(23,24)20-10-4-7-14(20)17(22)25-11-15(21)13-6-3-9-19-13/h1-3,5-6,8-9,14,19H,4,7,10-11H2/t14-/m0/s1
InChIKeyCUMBZWCDKLBGCB-AWEZNQCLSA-N
XLogP1.73
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4847822
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7987303
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2125065
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 2394928
methyl 4-{[(2-fluorophenyl)(propyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938589
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4011555
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475661
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3-cyanophenyl)sulfonylamino]acetate
CID 2547421
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3534468
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 3899886
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2488513

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 11908704) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CUMBZWCDKLBGCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c18-12-5-1-2-8-16(12)26(23,24)20-10-4-7-14(20)17(22)25-11-15(21)13-6-3-9-19-13/h1-3,5-6,8-9,14,19H,4,7,10-11H2/t14-/m0/s1.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11908704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).