(2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide

C13H20FN5O2 — CID 120965512

IUPAC(2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)CCn1cc(C(=O)N2C[C@H](F)C[C@H]2C(N)=O)nn1
InChIInChI=1S/C13H20FN5O2/c1-8(2)3-4-18-7-10(16-17-18)13(21)19-6-9(14)5-11(19)12(15)20/h7-9,11H,3-6H2,1-2H3,(H2,15,20)/t9-,11+/m1/s1
InChIKeyYRTBMGNHISCUBG-KOLCDFICSA-N
MW297.33 g/mol
LogP0.36
Rot. Bonds5

About (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 120965512) has the molecular formula C13H20FN5O2 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID120965512
Molecular FormulaC13H20FN5O2
Molecular Weight297.33 g/mol
Exact Mass297.16
IUPAC Name(2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)CCn1cc(C(=O)N2C[C@H](F)C[C@H]2C(N)=O)nn1
InChIInChI=1S/C13H20FN5O2/c1-8(2)3-4-18-7-10(16-17-18)13(21)19-6-9(14)5-11(19)12(15)20/h7-9,11H,3-6H2,1-2H3,(H2,15,20)/t9-,11+/m1/s1
InChIKeyYRTBMGNHISCUBG-KOLCDFICSA-N
XLogP0.36
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide (CID 120965512) is (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide is CC(C)CCn1cc(C(=O)N2C[C@H](F)C[C@H]2C(N)=O)nn1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is YRTBMGNHISCUBG-KOLCDFICSA-N. The full InChI is InChI=1S/C13H20FN5O2/c1-8(2)3-4-18-7-10(16-17-18)13(21)19-6-9(14)5-11(19)12(15)20/h7-9,11H,3-6H2,1-2H3,(H2,15,20)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 297.33 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 120965512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).