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

C11H15F4N3O3 — CID 103473020

IUPAC5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(COCC(F)(F)C(F)F)no2)C1
InChIInChI=1S/C11H15F4N3O3/c1-19-6-2-7(16-3-6)9-17-8(18-21-9)4-20-5-11(14,15)10(12)13/h6-7,10,16H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyDBRWUNVSMFGASW-NKWVEPMBSA-N
MW313.25 g/mol
LogP1.54
Rot. Bonds7

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

5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole (PubChem CID 103473020) has the molecular formula C11H15F4N3O3 and a molecular weight of 313.25 g/mol. Its IUPAC name is 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
PubChem CID103473020
Molecular FormulaC11H15F4N3O3
Molecular Weight313.25 g/mol
Exact Mass313.10
IUPAC Name5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(COCC(F)(F)C(F)F)no2)C1
InChIInChI=1S/C11H15F4N3O3/c1-19-6-2-7(16-3-6)9-17-8(18-21-9)4-20-5-11(14,15)10(12)13/h6-7,10,16H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyDBRWUNVSMFGASW-NKWVEPMBSA-N
XLogP1.54
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103472972
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467171
5-(4-methoxypyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008218
5-(4-methoxypyrrolidin-2-yl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134664
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 154735478
4-[[5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43101745
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
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
3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467038
5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142036
5-(4-ethylpiperidin-2-yl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103472669

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole (CID 103473020) is 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(COCC(F)(F)C(F)F)no2)C1.
What is the InChIKey of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The InChIKey is DBRWUNVSMFGASW-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H15F4N3O3/c1-19-6-2-7(16-3-6)9-17-8(18-21-9)4-20-5-11(14,15)10(12)13/h6-7,10,16H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole has a molecular weight of 313.25 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103473020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).