5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

C10H14F3N3O2 — CID 114085836

IUPAC5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H14F3N3O2/c1-6-2-14-3-7(6)9-15-8(16-18-9)4-17-5-10(11,12)13/h6-7,14H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeySZLOTWOWVBSZRD-RNFRBKRXSA-N
MW265.23 g/mol
LogP1.47
Rot. Bonds4

About 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 114085836) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID114085836
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESC[C@@H]1CNC[C@H]1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H14F3N3O2/c1-6-2-14-3-7(6)9-15-8(16-18-9)4-17-5-10(11,12)13/h6-7,14H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeySZLOTWOWVBSZRD-RNFRBKRXSA-N
XLogP1.47
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 114085836) is 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is C[C@@H]1CNC[C@H]1c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is SZLOTWOWVBSZRD-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-6-2-14-3-7(6)9-15-8(16-18-9)4-17-5-10(11,12)13/h6-7,14H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 265.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 114085836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).