3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole

C16H22FN3O — CID 120836476

IUPAC3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESF[C@@H]1CN[C@@H](c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1
InChIInChI=1S/C16H22FN3O/c17-12-4-13(18-8-12)14-19-15(20-21-14)16-5-9-1-10(6-16)3-11(2-9)7-16/h9-13,18H,1-8H2/t9?,10?,11?,12-,13+,16?/m0/s1
InChIKeyUSVVZZQOBGUNRA-UHUMYNAPSA-N
MW291.37 g/mol
LogP2.91
Rot. Bonds2

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

3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 120836476) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID120836476
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESF[C@@H]1CN[C@@H](c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1
InChIInChI=1S/C16H22FN3O/c17-12-4-13(18-8-12)14-19-15(20-21-14)16-5-9-1-10(6-16)3-11(2-9)7-16/h9-13,18H,1-8H2/t9?,10?,11?,12-,13+,16?/m0/s1
InChIKeyUSVVZZQOBGUNRA-UHUMYNAPSA-N
XLogP2.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole (CID 120836476) is 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole is F[C@@H]1CN[C@@H](c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1.
What is the InChIKey of 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is USVVZZQOBGUNRA-UHUMYNAPSA-N. The full InChI is InChI=1S/C16H22FN3O/c17-12-4-13(18-8-12)14-19-15(20-21-14)16-5-9-1-10(6-16)3-11(2-9)7-16/h9-13,18H,1-8H2/t9?,10?,11?,12-,13+,16?/m0/s1.
What are the key properties of 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 291.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 120836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).