3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one

C13H18N4O3 — CID 166312724

IUPAC3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)c1cnc(N2CCC(c3noc(=O)[nH]3)C2)o1
InChIInChI=1S/C13H18N4O3/c1-13(2,3)9-6-14-11(19-9)17-5-4-8(7-17)10-15-12(18)20-16-10/h6,8H,4-5,7H2,1-3H3,(H,15,16,18)
InChIKeyIVZJZVKWWROVIB-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.64
Rot. Bonds2

About 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one

3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 166312724) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID166312724
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)c1cnc(N2CCC(c3noc(=O)[nH]3)C2)o1
InChIInChI=1S/C13H18N4O3/c1-13(2,3)9-6-14-11(19-9)17-5-4-8(7-17)10-15-12(18)20-16-10/h6,8H,4-5,7H2,1-3H3,(H,15,16,18)
InChIKeyIVZJZVKWWROVIB-UHFFFAOYSA-N
XLogP1.64
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one (CID 166312724) is 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one is CC(C)(C)c1cnc(N2CCC(c3noc(=O)[nH]3)C2)o1.
What is the InChIKey of 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IVZJZVKWWROVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2,3)9-6-14-11(19-9)17-5-4-8(7-17)10-15-12(18)20-16-10/h6,8H,4-5,7H2,1-3H3,(H,15,16,18).
What are the key properties of 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one?
3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 278.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidin-3-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 166312724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).