3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile

C9H14N2O2 — CID 43590462

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C9H14N2O2/c10-4-3-9(13)11-5-1-2-8(6-11)7-12/h8,12H,1-3,5-7H2
InChIKeyUHYKDWSRRPUBEE-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.13
Rot. Bonds2

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

3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 43590462) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
PubChem CID43590462
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C9H14N2O2/c10-4-3-9(13)11-5-1-2-8(6-11)7-12/h8,12H,1-3,5-7H2
InChIKeyUHYKDWSRRPUBEE-UHFFFAOYSA-N
XLogP0.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[3-(hydroxymethyl)-1-piperidinyl]but-2-ynyl]-N-methylacetamide
CID 14896501
1-[3-(Hydroxymethyl)-1-piperidinyl]-3-methyl-1-butanone
CID 43422397
3-[3-(Hydroxymethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 56794340
3,3,3-Trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447
3,3,3-Trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310146
2,2,3,3-Tetrafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 103800271
2-Fluoro-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 109927802
2,2,3,3,3-Pentafluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 114037853
3-(3-(2-Fluoroethyl)-4-hydroxypiperidin-1-yl)-3-oxopropanenitrile
CID 121203067
3-[(3R,4S)-3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-3-oxopropanenitrile
CID 129503151
3-[(3S,4R)-3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-3-oxopropanenitrile
CID 129503152
3-[(3S,4S)-3-(2-fluoroethyl)-4-hydroxypiperidin-1-yl]-3-oxopropanenitrile
CID 129503153

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile (CID 43590462) is 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is UHYKDWSRRPUBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-4-3-9(13)11-5-1-2-8(6-11)7-12/h8,12H,1-3,5-7H2.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 182.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 43590462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).