3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C12H18F3N3O3 — CID 69256891

IUPAC3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1noc([C@@H]2CCCN2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N3O.C2HF3O2/c1-10(2,3)9-12-8(14-13-9)7-5-4-6-11-7;3-2(4,5)1(6)7/h7,11H,4-6H2,1-3H3;(H,6,7)/t7-;/m0./s1
InChIKeyDHQAODXLPASZNA-FJXQXJEOSA-N
MW309.29 g/mol
LogP2.42
Rot. Bonds1

About 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 69256891) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID69256891
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1noc([C@@H]2CCCN2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N3O.C2HF3O2/c1-10(2,3)9-12-8(14-13-9)7-5-4-6-11-7;3-2(4,5)1(6)7/h7,11H,4-6H2,1-3H3;(H,6,7)/t7-;/m0./s1
InChIKeyDHQAODXLPASZNA-FJXQXJEOSA-N
XLogP2.42
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 69256891) is 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CC(C)(C)c1noc([C@@H]2CCCN2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is DHQAODXLPASZNA-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H17N3O.C2HF3O2/c1-10(2,3)9-12-8(14-13-9)7-5-4-6-11-7;3-2(4,5)1(6)7/h7,11H,4-6H2,1-3H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 309.29 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69256891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).