N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide

C18H20N4O6 — CID 163157206

IUPACN-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(-c2noc(C3CC(O)CN3Cc3ccc(CO)o3)n2)c1
InChIInChI=1S/C18H20N4O6/c23-10-15-5-4-14(27-15)9-21-8-13(24)7-16(21)18-19-17(20-28-18)11-2-1-3-12(6-11)22(25)26/h1-6,13,16,22-25H,7-10H2
InChIKeyPOYZYOVYCIXCSD-UHFFFAOYSA-N
MW388.38 g/mol
LogP0.53
Rot. Bonds6

About N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide

N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide (PubChem CID 163157206) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
PubChem CID163157206
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC NameN-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
SMILES[O-][NH+](O)c1cccc(-c2noc(C3CC(O)CN3Cc3ccc(CO)o3)n2)c1
InChIInChI=1S/C18H20N4O6/c23-10-15-5-4-14(27-15)9-21-8-13(24)7-16(21)18-19-17(20-28-18)11-2-1-3-12(6-11)22(25)26/h1-6,13,16,22-25H,7-10H2
InChIKeyPOYZYOVYCIXCSD-UHFFFAOYSA-N
XLogP0.53
TPSA143.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
CID 163123561
3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide
CID 163136353
1-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506880
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163146866
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 163121104
1-(1-benzofuran-2-ylmethyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506900
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
CID 74506797
(3R,5S)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 26743854
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 163123564

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide (CID 163157206) is N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide is [O-][NH+](O)c1cccc(-c2noc(C3CC(O)CN3Cc3ccc(CO)o3)n2)c1.
What is the InChIKey of N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
The InChIKey is POYZYOVYCIXCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c23-10-15-5-4-14(27-15)9-21-8-13(24)7-16(21)18-19-17(20-28-18)11-2-1-3-12(6-11)22(25)26/h1-6,13,16,22-25H,7-10H2.
What are the key properties of N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide?
N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide has a molecular weight of 388.38 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide is sourced from PubChem (CID 163157206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).