3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

C11H17F2N3O3 — CID 103467171

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(CCOCC(F)F)no2)C1
InChIInChI=1S/C11H17F2N3O3/c1-17-7-4-8(14-5-7)11-15-10(16-19-11)2-3-18-6-9(12)13/h7-9,14H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyVHEGSSVYXTYKJT-JGVFFNPUSA-N
MW277.27 g/mol
LogP0.94
Rot. Bonds7

About 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 103467171) has the molecular formula C11H17F2N3O3 and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID103467171
Molecular FormulaC11H17F2N3O3
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(CCOCC(F)F)no2)C1
InChIInChI=1S/C11H17F2N3O3/c1-17-7-4-8(14-5-7)11-15-10(16-19-11)2-3-18-6-9(12)13/h7-9,14H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyVHEGSSVYXTYKJT-JGVFFNPUSA-N
XLogP0.94
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-5-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103146226
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103473020
5-(4-methoxypyrrolidin-2-yl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134664
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
5-(4-methoxypyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008218
3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467055
5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 86775507
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 154735478
3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467038
4-[[5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43101745
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2S)-2,3-dihydro-1H-indol-2-yl]-1,2,4-oxadiazole
CID 103146206
(5S)-5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106814669

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 103467171) is 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(CCOCC(F)F)no2)C1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is VHEGSSVYXTYKJT-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H17F2N3O3/c1-17-7-4-8(14-5-7)11-15-10(16-19-11)2-3-18-6-9(12)13/h7-9,14H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 277.27 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 103467171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).