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

C14H16BrN3O — CID 94424083

IUPAC2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CN2CCC[C@H]2c2cccc(Br)c2)o1
InChIInChI=1S/C14H16BrN3O/c1-10-16-17-14(19-10)9-18-7-3-6-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3/t13-/m0/s1
InChIKeyFCTVTIJMSCFPKF-ZDUSSCGKSA-N
MW322.21 g/mol
LogP3.48
Rot. Bonds3

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

2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 94424083) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID94424083
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CN2CCC[C@H]2c2cccc(Br)c2)o1
InChIInChI=1S/C14H16BrN3O/c1-10-16-17-14(19-10)9-18-7-3-6-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3/t13-/m0/s1
InChIKeyFCTVTIJMSCFPKF-ZDUSSCGKSA-N
XLogP3.48
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 94424083) is 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CN2CCC[C@H]2c2cccc(Br)c2)o1.
What is the InChIKey of 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is FCTVTIJMSCFPKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-16-17-14(19-10)9-18-7-3-6-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 322.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 94424083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).