3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile

C9H14N2O2 — CID 62943802

IUPAC3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCC(O)C1
InChIInChI=1S/C9H14N2O2/c1-9(2,6-10)8(13)11-4-3-7(12)5-11/h7,12H,3-5H2,1-2H3
InChIKeyLABXJTUYBYNKFQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.13
Rot. Bonds1

About 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile

3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 62943802) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID62943802
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCC(O)C1
InChIInChI=1S/C9H14N2O2/c1-9(2,6-10)8(13)11-4-3-7(12)5-11/h7,12H,3-5H2,1-2H3
InChIKeyLABXJTUYBYNKFQ-UHFFFAOYSA-N
XLogP0.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-3-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 103719235
2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
CID 112697882
2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 62941929
2-amino-2-cyclopropyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62942113
2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445
2-fluoro-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 126972948
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 63007703
1-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 107224185
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-2-methylbutanenitrile
CID 102957679
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile (CID 62943802) is 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C(=O)N1CCC(O)C1.
What is the InChIKey of 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is LABXJTUYBYNKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,6-10)8(13)11-4-3-7(12)5-11/h7,12H,3-5H2,1-2H3.
What are the key properties of 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 182.22 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 62943802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).