3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

C13H20N2O2 — CID 121202867

IUPAC3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(CO)C2(CCCCC2)C1
InChIInChI=1S/C13H20N2O2/c14-7-4-12(17)15-8-11(9-16)13(10-15)5-2-1-3-6-13/h11,16H,1-6,8-10H2
InChIKeyLQLODOWXWPCLGM-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.30
Rot. Bonds2

About 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile

3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile (PubChem CID 121202867) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
PubChem CID121202867
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(CO)C2(CCCCC2)C1
InChIInChI=1S/C13H20N2O2/c14-7-4-12(17)15-8-11(9-16)13(10-15)5-2-1-3-6-13/h11,16H,1-6,8-10H2
InChIKeyLQLODOWXWPCLGM-UHFFFAOYSA-N
XLogP1.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile (CID 121202867) is 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC(CO)C2(CCCCC2)C1.
What is the InChIKey of 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
The InChIKey is LQLODOWXWPCLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-7-4-12(17)15-8-11(9-16)13(10-15)5-2-1-3-6-13/h11,16H,1-6,8-10H2.
What are the key properties of 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile?
3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile has a molecular weight of 236.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-2-azaspiro[4.5]decan-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 121202867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).