tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C21H22FN5O3 — CID 71088338

IUPACtert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1c1nc(-c2ccc(-c3ccccn3)cn2)no1
InChIInChI=1S/C21H22FN5O3/c1-21(2,3)29-20(28)27-12-14(22)10-17(27)19-25-18(26-30-19)16-8-7-13(11-24-16)15-6-4-5-9-23-15/h4-9,11,14,17H,10,12H2,1-3H3/t14-,17+/m0/s1
InChIKeyRLYRIGYKJOYGJT-WMLDXEAASA-N
MW411.44 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 71088338) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID71088338
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Nametert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1c1nc(-c2ccc(-c3ccccn3)cn2)no1
InChIInChI=1S/C21H22FN5O3/c1-21(2,3)29-20(28)27-12-14(22)10-17(27)19-25-18(26-30-19)16-8-7-13(11-24-16)15-6-4-5-9-23-15/h4-9,11,14,17H,10,12H2,1-3H3/t14-,17+/m0/s1
InChIKeyRLYRIGYKJOYGJT-WMLDXEAASA-N
XLogP4.21
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 71088338) is tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1c1nc(-c2ccc(-c3ccccn3)cn2)no1.
What is the InChIKey of tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is RLYRIGYKJOYGJT-WMLDXEAASA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-21(2,3)29-20(28)27-12-14(22)10-17(27)19-25-18(26-30-19)16-8-7-13(11-24-16)15-6-4-5-9-23-15/h4-9,11,14,17H,10,12H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-fluoro-2-[3-(5-pyridin-2-yl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71088338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).