[1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate

C21H23N3O5 — CID 68524900

IUPAC[1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(OC(=O)O)C4)o3)no2)cc1
InChIInChI=1S/C21H23N3O5/c1-13(2)9-14-3-5-15(6-4-14)20-22-19(23-29-20)18-8-7-16(27-18)10-24-11-17(12-24)28-21(25)26/h3-8,13,17H,9-12H2,1-2H3,(H,25,26)
InChIKeyBNILRBZKQMBCQJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.07
Rot. Bonds7

About [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate

[1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate (PubChem CID 68524900) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate
PubChem CID68524900
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(OC(=O)O)C4)o3)no2)cc1
InChIInChI=1S/C21H23N3O5/c1-13(2)9-14-3-5-15(6-4-14)20-22-19(23-29-20)18-8-7-16(27-18)10-24-11-17(12-24)28-21(25)26/h3-8,13,17H,9-12H2,1-2H3,(H,25,26)
InChIKeyBNILRBZKQMBCQJ-UHFFFAOYSA-N
XLogP4.07
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate (CID 68524900) is [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(OC(=O)O)C4)o3)no2)cc1.
What is the InChIKey of [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate?
The InChIKey is BNILRBZKQMBCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13(2)9-14-3-5-15(6-4-14)20-22-19(23-29-20)18-8-7-16(27-18)10-24-11-17(12-24)28-21(25)26/h3-8,13,17H,9-12H2,1-2H3,(H,25,26).
What are the key properties of [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate?
[1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 397.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]furan-2-yl]methyl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68524900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).