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

C13H14BrN3O2 — CID 104912160

IUPAC(3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@H](c2nc(Cc3ccc(Br)cc3)no2)C1
InChIInChI=1S/C13H14BrN3O2/c14-9-3-1-8(2-4-9)5-12-16-13(19-17-12)11-6-10(18)7-15-11/h1-4,10-11,15,18H,5-7H2/t10-,11-/m0/s1
InChIKeyDIVVNBRSZYOIFY-QWRGUYRKSA-N
MW324.18 g/mol
LogP1.82
Rot. Bonds3

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

(3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104912160) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104912160
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@H](c2nc(Cc3ccc(Br)cc3)no2)C1
InChIInChI=1S/C13H14BrN3O2/c14-9-3-1-8(2-4-9)5-12-16-13(19-17-12)11-6-10(18)7-15-11/h1-4,10-11,15,18H,5-7H2/t10-,11-/m0/s1
InChIKeyDIVVNBRSZYOIFY-QWRGUYRKSA-N
XLogP1.82
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104912160) is (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@@H]1CN[C@H](c2nc(Cc3ccc(Br)cc3)no2)C1.
What is the InChIKey of (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is DIVVNBRSZYOIFY-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-9-3-1-8(2-4-9)5-12-16-13(19-17-12)11-6-10(18)7-15-11/h1-4,10-11,15,18H,5-7H2/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 324.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104912160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).