3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile

C9H16N2O — CID 60649366

IUPAC3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CCCC(O)C1
InChIInChI=1S/C9H16N2O/c1-8(5-10)6-11-4-2-3-9(12)7-11/h8-9,12H,2-4,6-7H2,1H3
InChIKeyDAVFTZOBVXQDDQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.60
Rot. Bonds2

About 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile

3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile (PubChem CID 60649366) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
PubChem CID60649366
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CCCC(O)C1
InChIInChI=1S/C9H16N2O/c1-8(5-10)6-11-4-2-3-9(12)7-11/h8-9,12H,2-4,6-7H2,1H3
InChIKeyDAVFTZOBVXQDDQ-UHFFFAOYSA-N
XLogP0.60
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2S)-2-aminopropyl]piperidin-3-ol
CID 124547059
(3R)-1-(2-methylpropyl)azepan-3-ol
CID 171752832
3-(azetidin-1-yl)-2-methylpropanenitrile
CID 130161753
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 106669465
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
CID 115559882
1-(chloromethyl)piperidin-3-ol
CID 53403087
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3,3-dimethylbutanenitrile
CID 130986060
(3S)-1-(2-hydroxy-3-methoxypropyl)piperidin-3-ol
CID 107226168
4-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylbutanenitrile
CID 107225980
acetonitrile;1-propan-2-ylpiperidin-3-ol
CID 144865621
1-(2-bromo-3,3,3-trifluoropropyl)piperidin-3-ol
CID 64756949

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile (CID 60649366) is 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile is CC(C#N)CN1CCCC(O)C1.
What is the InChIKey of 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile?
The InChIKey is DAVFTZOBVXQDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(5-10)6-11-4-2-3-9(12)7-11/h8-9,12H,2-4,6-7H2,1H3.
What are the key properties of 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile?
3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 60649366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).