3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole

C11H15F2N3O3S — CID 110203142

IUPAC3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1
InChIInChI=1S/C11H15F2N3O3S/c1-2-20(17,18)16-6-11(12,13)5-8(16)10-14-9(15-19-10)7-3-4-7/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyBWAGUNHAQAEGAX-QMMMGPOBSA-N
MW307.32 g/mol
LogP1.68
Rot. Bonds4

About 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole

3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 110203142) has the molecular formula C11H15F2N3O3S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID110203142
Molecular FormulaC11H15F2N3O3S
Molecular Weight307.32 g/mol
Exact Mass307.08
IUPAC Name3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1
InChIInChI=1S/C11H15F2N3O3S/c1-2-20(17,18)16-6-11(12,13)5-8(16)10-14-9(15-19-10)7-3-4-7/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyBWAGUNHAQAEGAX-QMMMGPOBSA-N
XLogP1.68
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-cyclopropyl-5-[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 110203134
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 156610798
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 110203127
5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-3-(1-propylsulfonylazetidin-3-yl)-1,2,4-oxadiazole
CID 91921544
5-(1-ethylsulfonylpiperidin-2-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 56728159
3-cyclopropyl-5-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993031
5-[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 90327701
3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564727
[(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
CID 140522046
5-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole
CID 121092844
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 90564707
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid
CID 56766304

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole (CID 110203142) is 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole is CCS(=O)(=O)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1.
What is the InChIKey of 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is BWAGUNHAQAEGAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15F2N3O3S/c1-2-20(17,18)16-6-11(12,13)5-8(16)10-14-9(15-19-10)7-3-4-7/h7-8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 307.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(2S)-1-ethylsulfonyl-4,4-difluoropyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 110203142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).