tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate

C23H25FN4O4 — CID 71088149

IUPACtert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](c2nc(-c3ccc(-c4cccc(F)c4)cn3)no2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25FN4O4/c1-23(2,3)31-22(29)28-13-17(30-4)11-19(28)21-26-20(27-32-21)18-9-8-15(12-25-18)14-6-5-7-16(24)10-14/h5-10,12,17,19H,11,13H2,1-4H3/t17-,19-/m1/s1
InChIKeyPWMRUEOPBBGQPU-IEBWSBKVSA-N
MW440.48 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 71088149) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID71088149
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Nametert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](c2nc(-c3ccc(-c4cccc(F)c4)cn3)no2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25FN4O4/c1-23(2,3)31-22(29)28-13-17(30-4)11-19(28)21-26-20(27-32-21)18-9-8-15(12-25-18)14-6-5-7-16(24)10-14/h5-10,12,17,19H,11,13H2,1-4H3/t17-,19-/m1/s1
InChIKeyPWMRUEOPBBGQPU-IEBWSBKVSA-N
XLogP4.63
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate
CID 71088336
[(2R)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 100660192
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl 2-[3-(5-ethynyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 89262820
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
3-[5-(3-fluorophenyl)-2-pyridinyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 71088454
(3-fluorophenyl)-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7236954
1-[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 128973006
tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
2-[(2R)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylphenyl)acetamide
CID 95104324

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate (CID 71088149) is tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@H](c2nc(-c3ccc(-c4cccc(F)c4)cn3)no2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is PWMRUEOPBBGQPU-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-23(2,3)31-22(29)28-13-17(30-4)11-19(28)21-26-20(27-32-21)18-9-8-15(12-25-18)14-6-5-7-16(24)10-14/h5-10,12,17,19H,11,13H2,1-4H3/t17-,19-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71088149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).