3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile

C8H12N2O2 — CID 130857730

IUPAC3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCC1CN(C(=O)CC#N)CC1O
InChIInChI=1S/C8H12N2O2/c1-6-4-10(5-7(6)11)8(12)2-3-9/h6-7,11H,2,4-5H2,1H3
InChIKeyMMXOODFHHBQFMW-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.26
Rot. Bonds1

About 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile

3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile (PubChem CID 130857730) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
PubChem CID130857730
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCC1CN(C(=O)CC#N)CC1O
InChIInChI=1S/C8H12N2O2/c1-6-4-10(5-7(6)11)8(12)2-3-9/h6-7,11H,2,4-5H2,1H3
InChIKeyMMXOODFHHBQFMW-UHFFFAOYSA-N
XLogP-0.26
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile
CID 129498157
3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
CID 58394899
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
CID 129497295
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 131131296
3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 121202677
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
CID 129494893
2-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-oxoacetic acid
CID 131106261
3-[(3R,4R)-3-(dimethylamino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 58332184
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile (CID 130857730) is 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile is CC1CN(C(=O)CC#N)CC1O.
What is the InChIKey of 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile?
The InChIKey is MMXOODFHHBQFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-4-10(5-7(6)11)8(12)2-3-9/h6-7,11H,2,4-5H2,1H3.
What are the key properties of 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile?
3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile has a molecular weight of 168.20 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 130857730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).