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

C17H17FN4O3 — CID 120837006

IUPAC5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(Cc3noc([C@H]4C[C@H](F)CN4)n3)co2)cc1
InChIInChI=1S/C17H17FN4O3/c1-23-13-4-2-10(3-5-13)16-20-12(9-24-16)7-15-21-17(25-22-15)14-6-11(18)8-19-14/h2-5,9,11,14,19H,6-8H2,1H3/t11-,14+/m0/s1
InChIKeySDIUCDINVIJAKB-SMDDNHRTSA-N
MW344.35 g/mol
LogP2.70
Rot. Bonds5

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

5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole (PubChem CID 120837006) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole
PubChem CID120837006
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(Cc3noc([C@H]4C[C@H](F)CN4)n3)co2)cc1
InChIInChI=1S/C17H17FN4O3/c1-23-13-4-2-10(3-5-13)16-20-12(9-24-16)7-15-21-17(25-22-15)14-6-11(18)8-19-14/h2-5,9,11,14,19H,6-8H2,1H3/t11-,14+/m0/s1
InChIKeySDIUCDINVIJAKB-SMDDNHRTSA-N
XLogP2.70
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole (CID 120837006) is 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2nc(Cc3noc([C@H]4C[C@H](F)CN4)n3)co2)cc1.
What is the InChIKey of 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SDIUCDINVIJAKB-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-23-13-4-2-10(3-5-13)16-20-12(9-24-16)7-15-21-17(25-22-15)14-6-11(18)8-19-14/h2-5,9,11,14,19H,6-8H2,1H3/t11-,14+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole?
5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 344.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120837006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).