3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one

C16H21N3O4 — CID 70744776

IUPAC3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)CC1(C)O
InChIInChI=1S/C16H21N3O4/c1-15(2)9-19(10-16(15,3)21)13(20)7-6-12-17-14(18-23-12)11-5-4-8-22-11/h4-5,8,21H,6-7,9-10H2,1-3H3
InChIKeyFXOBPBSPOXPWPV-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.88
Rot. Bonds4

About 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one

3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one (PubChem CID 70744776) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
PubChem CID70744776
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)CC1(C)O
InChIInChI=1S/C16H21N3O4/c1-15(2)9-19(10-16(15,3)21)13(20)7-6-12-17-14(18-23-12)11-5-4-8-22-11/h4-5,8,21H,6-7,9-10H2,1-3H3
InChIKeyFXOBPBSPOXPWPV-UHFFFAOYSA-N
XLogP1.88
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one (CID 70744776) is 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one is CC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)CC1(C)O.
What is the InChIKey of 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one?
The InChIKey is FXOBPBSPOXPWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-15(2)9-19(10-16(15,3)21)13(20)7-6-12-17-14(18-23-12)11-5-4-8-22-11/h4-5,8,21H,6-7,9-10H2,1-3H3.
What are the key properties of 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one?
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one has a molecular weight of 319.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 70744776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).