(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C13H16N4O3 — CID 129482684

IUPAC(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1coc(C)c1C(=O)N1CC[C@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C13H16N4O3/c1-8-6-20-9(2)11(8)12(18)17-4-3-13(19,7-17)10-5-14-16-15-10/h5-6,19H,3-4,7H2,1-2H3,(H,14,15,16)/t13-/m1/s1
InChIKeyFBIYPYBZCYQGSG-CYBMUJFWSA-N
MW276.30 g/mol
LogP0.75
Rot. Bonds2

About (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 129482684) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID129482684
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1coc(C)c1C(=O)N1CC[C@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C13H16N4O3/c1-8-6-20-9(2)11(8)12(18)17-4-3-13(19,7-17)10-5-14-16-15-10/h5-6,19H,3-4,7H2,1-2H3,(H,14,15,16)/t13-/m1/s1
InChIKeyFBIYPYBZCYQGSG-CYBMUJFWSA-N
XLogP0.75
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 129482684) is (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is Cc1coc(C)c1C(=O)N1CC[C@](O)(c2cn[nH]n2)C1.
What is the InChIKey of (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FBIYPYBZCYQGSG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-6-20-9(2)11(8)12(18)17-4-3-13(19,7-17)10-5-14-16-15-10/h5-6,19H,3-4,7H2,1-2H3,(H,14,15,16)/t13-/m1/s1.
What are the key properties of (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 276.30 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129482684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).