5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride

C9H14ClF2N3O2 — CID 146064817

IUPAC5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2)n1.Cl
InChIInChI=1S/C9H13F2N3O2.ClH/c1-15-3-2-7-13-8(16-14-7)6-4-9(10,11)5-12-6;/h6,12H,2-5H2,1H3;1H/t6-;/m0./s1
InChIKeyVQENKWAEXXLWAK-RGMNGODLSA-N
MW269.68 g/mol
LogP1.35
Rot. Bonds4

About 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride

5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 146064817) has the molecular formula C9H14ClF2N3O2 and a molecular weight of 269.68 g/mol. Its IUPAC name is 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID146064817
Molecular FormulaC9H14ClF2N3O2
Molecular Weight269.68 g/mol
Exact Mass269.07
IUPAC Name5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCOCCc1noc([C@@H]2CC(F)(F)CN2)n1.Cl
InChIInChI=1S/C9H13F2N3O2.ClH/c1-15-3-2-7-13-8(16-14-7)6-4-9(10,11)5-12-6;/h6,12H,2-5H2,1H3;1H/t6-;/m0./s1
InChIKeyVQENKWAEXXLWAK-RGMNGODLSA-N
XLogP1.35
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 110203246
5-(4,4-difluoropyrrolidin-2-yl)-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole
CID 120838871
5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 66470286
5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436079
5-(4,4-difluoropyrrolidin-2-yl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 120835482
5-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436810
3-(3-chlorophenyl)-5-(4,4-difluoropyrrolidin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120835832
3-(2-methoxyethyl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 70955476
3-(2-methoxyethyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole
CID 71870137
5-(4,4-difluoropyrrolidin-2-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120836778
5-(4,4-difluoropyrrolidin-2-yl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120841550
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201156

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride (CID 146064817) is 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride is COCCc1noc([C@@H]2CC(F)(F)CN2)n1.Cl.
What is the InChIKey of 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is VQENKWAEXXLWAK-RGMNGODLSA-N. The full InChI is InChI=1S/C9H13F2N3O2.ClH/c1-15-3-2-7-13-8(16-14-7)6-4-9(10,11)5-12-6;/h6,12H,2-5H2,1H3;1H/t6-;/m0./s1.
What are the key properties of 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride?
5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 269.68 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4,4-difluoropyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 146064817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).