(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

IUPAC(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
SMILESCCc1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)O4)C2)n1
InChIInChI=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
InChIKeyPHYYCGQILVSLRH-APPDUMDISA-N
MW379.44 g/mol
LogP1.24
Rot. Bonds4

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 CID129327001
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
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
SMILESCCc1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)O4)C2)n1
InChIInChI=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
InChIKeyPHYYCGQILVSLRH-APPDUMDISA-N
XLogP1.24
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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).