3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile

C11H18N2O — CID 58641605

IUPAC3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
SMILESCC(C)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C11H18N2O/c1-9(2)10-4-7-13(8-5-10)11(14)3-6-12/h9-10H,3-5,7-8H2,1-2H3
InChIKeyVLUWQKQLLZWPJJ-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.79
Rot. Bonds2

About 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile

3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile (PubChem CID 58641605) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
PubChem CID58641605
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
SMILESCC(C)C1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C11H18N2O/c1-9(2)10-4-7-13(8-5-10)11(14)3-6-12/h9-10H,3-5,7-8H2,1-2H3
InChIKeyVLUWQKQLLZWPJJ-UHFFFAOYSA-N
XLogP1.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 20811818
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
ethane;2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 143709835
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
N-(cyanomethyl)-N-methyl-4-propan-2-ylpiperidine-1-carboxamide
CID 176982125
3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile
CID 129494785
2-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 59542495
3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
CID 130645008
ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
CID 144865507

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile (CID 58641605) is 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile is CC(C)C1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
The InChIKey is VLUWQKQLLZWPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(2)10-4-7-13(8-5-10)11(14)3-6-12/h9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile?
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile has a molecular weight of 194.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 58641605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).