(3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol

C₁₇H₂₁N₃O₅S — CID 129327001

About (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol

(3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol (PubChem CID 129327001) has the molecular formula C₁₇H₂₁N₃O₅S and a molecular weight of 379.44 g/mol. Its IUPAC name is (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol
• PubChem CID: 129327001
• Molecular Formula: C₁₇H₂₁N₃O₅S
• Molecular Weight: 379.44 g/mol
• Exact Mass: 379.12
• IUPAC Name: (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol
• SMILES: CCc1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)O4)C2)n1
• InChI: InChI=1S/C17H21N3O5S/c1-3-15-18-16(25-19-15)17(21)6-7-20(10-17)26(22,23)13-4-5-14-12(9-13)8-11(2)24-14/h4-5,9,11,21H,3,6-8,10H2,1-2H3/t11-,17+/m0/s1
• InChIKey: PHYYCGQILVSLRH-APPDUMDISA-N
• XLogP: 1.24
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.44
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol (CID 129327001) is (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol is CCc1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)O4)C2)n1.

What is the InChIKey of (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol?

The InChIKey is PHYYCGQILVSLRH-APPDUMDISA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-3-15-18-16(25-19-15)17(21)6-7-20(10-17)26(22,23)13-4-5-14-12(9-13)8-11(2)24-14/h4-5,9,11,21H,3,6-8,10H2,1-2H3/t11-,17+/m0/s1.

What are the key properties of (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol?

(3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol has a molecular weight of 379.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 129327001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129327001 — identifiers, structure, computed properties (public domain)

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