2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

C13H19FN4O2 — CID 128985356

IUPAC2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)C(F)=C(C)C)C1
InChIInChI=1S/C13H19FN4O2/c1-7(2)11(14)13(19)18-6-9(20-4)5-10(18)12-15-8(3)16-17-12/h9-10H,5-6H2,1-4H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyMRAVMIMGJNMJIO-ZJUUUORDSA-N
MW282.32 g/mol
LogP1.66
Rot. Bonds3

About 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 128985356) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID128985356
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)C(F)=C(C)C)C1
InChIInChI=1S/C13H19FN4O2/c1-7(2)11(14)13(19)18-6-9(20-4)5-10(18)12-15-8(3)16-17-12/h9-10H,5-6H2,1-4H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyMRAVMIMGJNMJIO-ZJUUUORDSA-N
XLogP1.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
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-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one (CID 128985356) is 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)C(F)=C(C)C)C1.
What is the InChIKey of 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is MRAVMIMGJNMJIO-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-7(2)11(14)13(19)18-6-9(20-4)5-10(18)12-15-8(3)16-17-12/h9-10H,5-6H2,1-4H3,(H,15,16,17)/t9-,10+/m1/s1.
What are the key properties of 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one?
2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 282.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 128985356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).