4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

C12H13N3O4 — CID 136888793

IUPAC4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESOc1ccc(-c2noc([C@H]3C[C@@H](O)CN3)n2)cc1O
InChIInChI=1S/C12H13N3O4/c16-7-4-8(13-5-7)12-14-11(15-19-12)6-1-2-9(17)10(18)3-6/h1-3,7-8,13,16-18H,4-5H2/t7-,8-/m1/s1
InChIKeyPWAOSCKWIPPJTI-HTQZYQBOSA-N
MW263.25 g/mol
LogP0.54
Rot. Bonds2

About 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136888793) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136888793
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESOc1ccc(-c2noc([C@H]3C[C@@H](O)CN3)n2)cc1O
InChIInChI=1S/C12H13N3O4/c16-7-4-8(13-5-7)12-14-11(15-19-12)6-1-2-9(17)10(18)3-6/h1-3,7-8,13,16-18H,4-5H2/t7-,8-/m1/s1
InChIKeyPWAOSCKWIPPJTI-HTQZYQBOSA-N
XLogP0.54
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 115753243
(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 51136219
(3R,5R)-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912131
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
(3R,5S)-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911113
(5S)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104911082
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
(3S,5S)-5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912199
(5S)-5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 136854657
(3R,5R)-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912148
(3R,5R)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912169
(3R,5R)-5-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107917770

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136888793) is 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is Oc1ccc(-c2noc([C@H]3C[C@@H](O)CN3)n2)cc1O.
What is the InChIKey of 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is PWAOSCKWIPPJTI-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-7-4-8(13-5-7)12-14-11(15-19-12)6-1-2-9(17)10(18)3-6/h1-3,7-8,13,16-18H,4-5H2/t7-,8-/m1/s1.
What are the key properties of 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 263.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136888793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).