1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol

C13H14BrN3O3 — CID 106672017

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
SMILESOC1CN(Cc2nc(-c3cccc(Br)c3)no2)CC1O
InChIInChI=1S/C13H14BrN3O3/c14-9-3-1-2-8(4-9)13-15-12(20-16-13)7-17-5-10(18)11(19)6-17/h1-4,10-11,18-19H,5-7H2
InChIKeyAIBDQWUQLMBBIY-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.04
Rot. Bonds3

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol (PubChem CID 106672017) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
PubChem CID106672017
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
SMILESOC1CN(Cc2nc(-c3cccc(Br)c3)no2)CC1O
InChIInChI=1S/C13H14BrN3O3/c14-9-3-1-2-8(4-9)13-15-12(20-16-13)7-17-5-10(18)11(19)6-17/h1-4,10-11,18-19H,5-7H2
InChIKeyAIBDQWUQLMBBIY-UHFFFAOYSA-N
XLogP1.04
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963343
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 60916558
1-[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 115966853
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-3-ol
CID 115874173
1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 51271733
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 38146026
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-tert-butylpiperidine-4-carboxamide
CID 38145803
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 38146443
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 38146004
(3S)-4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylmorpholine
CID 34553697
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol (CID 106672017) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol is OC1CN(Cc2nc(-c3cccc(Br)c3)no2)CC1O.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol?
The InChIKey is AIBDQWUQLMBBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-9-3-1-2-8(4-9)13-15-12(20-16-13)7-17-5-10(18)11(19)6-17/h1-4,10-11,18-19H,5-7H2.
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol has a molecular weight of 340.18 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106672017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).