1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile

C11H17FN2O — CID 142202091

IUPAC1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC(=O)N1CC(F)CC1C#N
InChIInChI=1S/C11H17FN2O/c1-11(2,3)5-10(15)14-7-8(12)4-9(14)6-13/h8-9H,4-5,7H2,1-3H3
InChIKeyLUQHEWHDDKEOKF-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.89
Rot. Bonds1

About 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile

1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 142202091) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
PubChem CID142202091
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC(=O)N1CC(F)CC1C#N
InChIInChI=1S/C11H17FN2O/c1-11(2,3)5-10(15)14-7-8(12)4-9(14)6-13/h8-9H,4-5,7H2,1-3H3
InChIKeyLUQHEWHDDKEOKF-UHFFFAOYSA-N
XLogP1.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile (CID 142202091) is 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile is CC(C)(C)CC(=O)N1CC(F)CC1C#N.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is LUQHEWHDDKEOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O/c1-11(2,3)5-10(15)14-7-8(12)4-9(14)6-13/h8-9H,4-5,7H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile?
1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 212.27 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 142202091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).