1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile

C11H18N2O — CID 58364465

IUPAC1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC(=O)N1CCCC1C#N
InChIInChI=1S/C11H18N2O/c1-11(2,3)7-10(14)13-6-4-5-9(13)8-12/h9H,4-7H2,1-3H3
InChIKeyZSRAIMVNSYKFLL-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.94
Rot. Bonds1

About 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile

1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile (PubChem CID 58364465) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile
PubChem CID58364465
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(C)CC(=O)N1CCCC1C#N
InChIInChI=1S/C11H18N2O/c1-11(2,3)7-10(14)13-6-4-5-9(13)8-12/h9H,4-7H2,1-3H3
InChIKeyZSRAIMVNSYKFLL-UHFFFAOYSA-N
XLogP1.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.94
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)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile (CID 58364465) is 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile is CC(C)(C)CC(=O)N1CCCC1C#N.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile?
The InChIKey is ZSRAIMVNSYKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-11(2,3)7-10(14)13-6-4-5-9(13)8-12/h9H,4-7H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile?
1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonitrile has a molecular weight of 194.28 g/mol, XLogP of 1.94, 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)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58364465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).