3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

C12H21N3O2 — CID 66054462

IUPAC3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCN(C)CC1CC(O)CN1C(=O)C(C)(C)C#N
InChIInChI=1S/C12H21N3O2/c1-12(2,8-13)11(17)15-7-10(16)5-9(15)6-14(3)4/h9-10,16H,5-7H2,1-4H3
InChIKeyZQVXJSJXKMALCK-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.06
Rot. Bonds3

About 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 66054462) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
PubChem CID66054462
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
SMILESCN(C)CC1CC(O)CN1C(=O)C(C)(C)C#N
InChIInChI=1S/C12H21N3O2/c1-12(2,8-13)11(17)15-7-10(16)5-9(15)6-14(3)4/h9-10,16H,5-7H2,1-4H3
InChIKeyZQVXJSJXKMALCK-UHFFFAOYSA-N
XLogP0.06
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile (CID 66054462) is 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is CN(C)CC1CC(O)CN1C(=O)C(C)(C)C#N.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is ZQVXJSJXKMALCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,8-13)11(17)15-7-10(16)5-9(15)6-14(3)4/h9-10,16H,5-7H2,1-4H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile?
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 239.32 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 66054462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).