3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

C14H16BrN3O3 — CID 106950705

IUPAC3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@H]3C[C@H](OC)CN3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O3/c1-19-9-6-11(16-7-9)14-17-13(18-21-14)8-3-4-12(20-2)10(15)5-8/h3-5,9,11,16H,6-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyLSLNEDPMPDXKCV-GXSJLCMTSA-N
MW354.20 g/mol
LogP2.56
Rot. Bonds4

About 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 106950705) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID106950705
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@H]3C[C@H](OC)CN3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O3/c1-19-9-6-11(16-7-9)14-17-13(18-21-14)8-3-4-12(20-2)10(15)5-8/h3-5,9,11,16H,6-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyLSLNEDPMPDXKCV-GXSJLCMTSA-N
XLogP2.56
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

2-methoxy-4-[5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136879277
3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950830
3-(4-ethylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104971418
3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 107923521
3-(3-ethoxyphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
CID 43519282
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
5-(4-methoxypyrrolidin-2-yl)-3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 115529362
3-(4-fluoro-2-methylphenyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
CID 81273814
3-(4-fluoro-2-methylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467090
3-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332
5-(4-methoxypyrrolidin-2-yl)-3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazole
CID 114876959
(3R,5R)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912169

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 106950705) is 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is COc1ccc(-c2noc([C@H]3C[C@H](OC)CN3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is LSLNEDPMPDXKCV-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-19-9-6-11(16-7-9)14-17-13(18-21-14)8-3-4-12(20-2)10(15)5-8/h3-5,9,11,16H,6-7H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 354.20 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 106950705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).