5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C16H20BrN3O — CID 55828808

IUPAC5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCCC2c2cccc(Br)c2)n1
InChIInChI=1S/C16H20BrN3O/c1-11(2)16-18-15(21-19-16)10-20-8-4-7-14(20)12-5-3-6-13(17)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3
InChIKeyMPCFENWXKBWQEI-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.29
Rot. Bonds4

About 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 55828808) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID55828808
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCCC2c2cccc(Br)c2)n1
InChIInChI=1S/C16H20BrN3O/c1-11(2)16-18-15(21-19-16)10-20-8-4-7-14(20)12-5-3-6-13(17)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3
InChIKeyMPCFENWXKBWQEI-UHFFFAOYSA-N
XLogP4.29
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51075931
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728138
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728136
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083
5-[[4-(3-bromophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 165432503
5-cyclopropyl-3-[(2R)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95780252
3-[(2R)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732335
5-[(2R)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 95056225
5-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 53034997
3-propan-2-yl-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 91653847
3-propan-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53204191
3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 55536440

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 55828808) is 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CN2CCCC2c2cccc(Br)c2)n1.
What is the InChIKey of 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is MPCFENWXKBWQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-11(2)16-18-15(21-19-16)10-20-8-4-7-14(20)12-5-3-6-13(17)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3.
What are the key properties of 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 350.26 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 55828808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).