(2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

C13H13BrN4O2 — CID 99792894

IUPAC(2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C13H13BrN4O2/c14-9-4-1-3-8(7-9)11-16-12(20-17-11)10-5-2-6-18(10)13(15)19/h1,3-4,7,10H,2,5-6H2,(H2,15,19)/t10-/m0/s1
InChIKeyUMPNGGXIBZZWMO-JTQLQIEISA-N
MW337.18 g/mol
LogP2.71
Rot. Bonds2

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

(2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 99792894) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID99792894
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name(2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C13H13BrN4O2/c14-9-4-1-3-8(7-9)11-16-12(20-17-11)10-5-2-6-18(10)13(15)19/h1,3-4,7,10H,2,5-6H2,(H2,15,19)/t10-/m0/s1
InChIKeyUMPNGGXIBZZWMO-JTQLQIEISA-N
XLogP2.71
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide (CID 99792894) is (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide is NC(=O)N1CCC[C@H]1c1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is UMPNGGXIBZZWMO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-9-4-1-3-8(7-9)11-16-12(20-17-11)10-5-2-6-18(10)13(15)19/h1,3-4,7,10H,2,5-6H2,(H2,15,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide?
(2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 337.18 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99792894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).