[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C15H16ClN3O5S — CID 55936430

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H16ClN3O5S/c1-25(21,22)19-8-2-3-12(19)15(20)23-9-13-17-14(18-24-13)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyWUMXWOYHFPCIAK-LBPRGKRZSA-N
MW385.83 g/mol
LogP1.86
Rot. Bonds5

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55936430) has the molecular formula C15H16ClN3O5S and a molecular weight of 385.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55936430
Molecular FormulaC15H16ClN3O5S
Molecular Weight385.83 g/mol
Exact Mass385.05
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H16ClN3O5S/c1-25(21,22)19-8-2-3-12(19)15(20)23-9-13-17-14(18-24-13)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyWUMXWOYHFPCIAK-LBPRGKRZSA-N
XLogP1.86
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 55936430) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is CS(=O)(=O)N1CCC[C@H]1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is WUMXWOYHFPCIAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClN3O5S/c1-25(21,22)19-8-2-3-12(19)15(20)23-9-13-17-14(18-24-13)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 385.83 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55936430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).