2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile

C12H20N2O — CID 112697882

IUPAC2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
SMILESCC(C)C1CCN(C(=O)C(C)(C)C#N)C1
InChIInChI=1S/C12H20N2O/c1-9(2)10-5-6-14(7-10)11(15)12(3,4)8-13/h9-10H,5-7H2,1-4H3
InChIKeyJDOXGRQFIPMGQT-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.04
Rot. Bonds2

About 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile

2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile (PubChem CID 112697882) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
PubChem CID112697882
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
SMILESCC(C)C1CCN(C(=O)C(C)(C)C#N)C1
InChIInChI=1S/C12H20N2O/c1-9(2)10-5-6-14(7-10)11(15)12(3,4)8-13/h9-10H,5-7H2,1-4H3
InChIKeyJDOXGRQFIPMGQT-UHFFFAOYSA-N
XLogP2.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 62943802
3-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 103719235
2,2,3,3-tetrafluoro-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 103747253
1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 90251705
2,2-dichloro-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110022839
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
N-tert-butyl-3-propan-2-ylpyrrolidine-1-carboxamide
CID 115695172
2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one
CID 131070818
3-methyl-1-(3-propan-2-ylpyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 112698946
2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445
2-amino-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115734771

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile (CID 112697882) is 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile is CC(C)C1CCN(C(=O)C(C)(C)C#N)C1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile?
The InChIKey is JDOXGRQFIPMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9(2)10-5-6-14(7-10)11(15)12(3,4)8-13/h9-10H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile?
2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile has a molecular weight of 208.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile is sourced from PubChem (CID 112697882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).