(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol

C19H19N4O5- — CID 163121104

IUPAC(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
SMILES[O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccccc3O)n2)c1
InChIInChI=1S/C19H19N4O5/c24-15-9-16(22(11-15)10-13-4-1-2-7-17(13)25)19-20-18(21-28-19)12-5-3-6-14(8-12)23(26)27/h1-8,15-16,24-26H,9-11H2/q-1/t15-,16+/m1/s1
InChIKeyUONSHLYVKNUQDD-CVEARBPZSA-N
MW383.38 g/mol
LogP2.44
Rot. Bonds5

About (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 163121104) has the molecular formula C19H19N4O5- and a molecular weight of 383.38 g/mol. Its IUPAC name is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID163121104
Molecular FormulaC19H19N4O5-
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
SMILES[O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccccc3O)n2)c1
InChIInChI=1S/C19H19N4O5/c24-15-9-16(22(11-15)10-13-4-1-2-7-17(13)25)19-20-18(21-28-19)12-5-3-6-14(8-12)23(26)27/h1-8,15-16,24-26H,9-11H2/q-1/t15-,16+/m1/s1
InChIKeyUONSHLYVKNUQDD-CVEARBPZSA-N
XLogP2.44
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
CID 163144954
(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
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 163162555
(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 163149561
1-[(2-hydroxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506843
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
CID 74506797
(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-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 26743854
(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744347
(3R,5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-[[4-[hydroxy(oxido)amino]phenyl]methyl]pyrrolidin-3-ol
CID 163150519
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol (CID 163121104) is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol is [O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccccc3O)n2)c1.
What is the InChIKey of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is UONSHLYVKNUQDD-CVEARBPZSA-N. The full InChI is InChI=1S/C19H19N4O5/c24-15-9-16(22(11-15)10-13-4-1-2-7-17(13)25)19-20-18(21-28-19)12-5-3-6-14(8-12)23(26)27/h1-8,15-16,24-26H,9-11H2/q-1/t15-,16+/m1/s1.
What are the key properties of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol?
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 383.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 163121104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).