3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile

C11H16N2O2 — CID 121204404

IUPAC3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(CO)C2(CCC2)C1
InChIInChI=1S/C11H16N2O2/c12-5-2-10(15)13-6-9(7-14)11(8-13)3-1-4-11/h9,14H,1-4,6-8H2
InChIKeyLCBPMKFJSNQDTF-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.52
Rot. Bonds2

About 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile

3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile (PubChem CID 121204404) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile
PubChem CID121204404
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(CO)C2(CCC2)C1
InChIInChI=1S/C11H16N2O2/c12-5-2-10(15)13-6-9(7-14)11(8-13)3-1-4-11/h9,14H,1-4,6-8H2
InChIKeyLCBPMKFJSNQDTF-UHFFFAOYSA-N
XLogP0.52
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(Hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methoxyethyl)cyclobutyl]methanone
CID 75433781
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methoxyethyl)cyclobutyl]methanone
CID 97246479
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(2-methoxyethyl)cyclobutyl]methanone
CID 97246480
2-[3-(Hydroxymethyl)pyrrolidine-1-carbonyl]-2-propylpentanenitrile
CID 112625346
1-[3-(1-Hydroxyethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile
CID 112625354
1-[3-(1-Hydroxyethyl)pyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 112625357
1-[3-(Hydroxymethyl)pyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 112706285
1-[3-(Hydroxymethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile
CID 112706286
1-[3-(2-Hydroxyethyl)pyrrolidine-1-carbonyl]-3-methylcyclobutane-1-carbonitrile
CID 113340539
1-[3-(2-Hydroxyethyl)pyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 115746360
3-(4-(Hydroxymethyl)-2-azaspiro[4.4]nonan-2-yl)-3-oxopropanenitrile
CID 121202820
3-(4-(Hydroxymethyl)-2-azaspiro[4.5]decan-2-yl)-3-oxopropanenitrile
CID 121202867

Frequently Asked Questions

What is the IUPAC name of 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile (CID 121204404) is 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC(CO)C2(CCC2)C1.
What is the InChIKey of 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile?
The InChIKey is LCBPMKFJSNQDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-5-2-10(15)13-6-9(7-14)11(8-13)3-1-4-11/h9,14H,1-4,6-8H2.
What are the key properties of 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile?
3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile has a molecular weight of 208.26 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(hydroxymethyl)-6-azaspiro[3.4]octan-6-yl]-3-oxopropanenitrile is sourced from PubChem (CID 121204404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).