3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C9H12F3N3O3 — CID 66855542

IUPAC3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C2CCCN2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3O.C2HF3O2/c1-5-9-7(11-10-5)6-3-2-4-8-6;3-2(4,5)1(6)7/h6,8H,2-4H2,1H3;(H,6,7)
InChIKeyDOBAQPWFYXMRRP-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.44
Rot. Bonds1

About 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 66855542) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID66855542
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C2CCCN2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3O.C2HF3O2/c1-5-9-7(11-10-5)6-3-2-4-8-6;3-2(4,5)1(6)7/h6,8H,2-4H2,1H3;(H,6,7)
InChIKeyDOBAQPWFYXMRRP-UHFFFAOYSA-N
XLogP1.44
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 66855542) is 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1noc(C2CCCN2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is DOBAQPWFYXMRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O.C2HF3O2/c1-5-9-7(11-10-5)6-3-2-4-8-6;3-2(4,5)1(6)7/h6,8H,2-4H2,1H3;(H,6,7).
What are the key properties of 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 267.21 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66855542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).