2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one

C12H17FN4O2 — CID 167964206

IUPAC2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C12H17FN4O2/c1-8(2)10(13)11(18)17-5-3-4-12(19,7-17)9-6-14-16-15-9/h6,19H,3-5,7H2,1-2H3,(H,14,15,16)
InChIKeyYNVOFRNAPZFZGA-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.88
Rot. Bonds2

About 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one

2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 167964206) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID167964206
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C12H17FN4O2/c1-8(2)10(13)11(18)17-5-3-4-12(19,7-17)9-6-14-16-15-9/h6,19H,3-5,7H2,1-2H3,(H,14,15,16)
InChIKeyYNVOFRNAPZFZGA-UHFFFAOYSA-N
XLogP0.88
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one (CID 167964206) is 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=C(F)C(=O)N1CCCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is YNVOFRNAPZFZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2/c1-8(2)10(13)11(18)17-5-3-4-12(19,7-17)9-6-14-16-15-9/h6,19H,3-5,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one?
2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 268.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 167964206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).