3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile

C10H16N2O2 — CID 155088232

IUPAC3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1CCC[C@H](CO)C1
InChIInChI=1S/C10H16N2O2/c1-8(5-11)10(14)12-4-2-3-9(6-12)7-13/h8-9,13H,2-4,6-7H2,1H3/t8?,9-/m0/s1
InChIKeyHDDUZAAPAHSGLD-GKAPJAKFSA-N
MW196.25 g/mol
LogP0.38
Rot. Bonds2

About 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile

3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile (PubChem CID 155088232) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile
PubChem CID155088232
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1CCC[C@H](CO)C1
InChIInChI=1S/C10H16N2O2/c1-8(5-11)10(14)12-4-2-3-9(6-12)7-13/h8-9,13H,2-4,6-7H2,1H3/t8?,9-/m0/s1
InChIKeyHDDUZAAPAHSGLD-GKAPJAKFSA-N
XLogP0.38
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile (CID 155088232) is 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)N1CCC[C@H](CO)C1.
What is the InChIKey of 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile?
The InChIKey is HDDUZAAPAHSGLD-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(5-11)10(14)12-4-2-3-9(6-12)7-13/h8-9,13H,2-4,6-7H2,1H3/t8?,9-/m0/s1.
What are the key properties of 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile?
3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile has a molecular weight of 196.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 155088232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).