N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide

C12H18FN3O2 — CID 123834584

IUPACN-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCC(F)(C#N)C1)C(C)C
InChIInChI=1S/C12H18FN3O2/c1-8(2)10(15-9(3)17)11(18)16-5-4-12(13,6-14)7-16/h8,10H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyGTTFFRZHYMWWEA-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.61
Rot. Bonds3

About N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide

N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 123834584) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID123834584
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC NameN-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCC(F)(C#N)C1)C(C)C
InChIInChI=1S/C12H18FN3O2/c1-8(2)10(15-9(3)17)11(18)16-5-4-12(13,6-14)7-16/h8,10H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyGTTFFRZHYMWWEA-UHFFFAOYSA-N
XLogP0.61
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide (CID 123834584) is N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)NC(C(=O)N1CCC(F)(C#N)C1)C(C)C.
What is the InChIKey of N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is GTTFFRZHYMWWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-8(2)10(15-9(3)17)11(18)16-5-4-12(13,6-14)7-16/h8,10H,4-5,7H2,1-3H3,(H,15,17).
What are the key properties of N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide?
N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 255.29 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyano-3-fluoropyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 123834584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).