1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile

C14H22N2O — CID 102898012

IUPAC1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H22N2O/c15-10-12-4-3-9-16(12)11-13-5-8-14(17-13)6-1-2-7-14/h12-13H,1-9,11H2
InChIKeyINQVBTQFNCFNNR-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.47
Rot. Bonds2

About 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile

1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile (PubChem CID 102898012) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile
PubChem CID102898012
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H22N2O/c15-10-12-4-3-9-16(12)11-13-5-8-14(17-13)6-1-2-7-14/h12-13H,1-9,11H2
InChIKeyINQVBTQFNCFNNR-UHFFFAOYSA-N
XLogP2.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile (CID 102898012) is 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1CC1CCC2(CCCC2)O1.
What is the InChIKey of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile?
The InChIKey is INQVBTQFNCFNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c15-10-12-4-3-9-16(12)11-13-5-8-14(17-13)6-1-2-7-14/h12-13H,1-9,11H2.
What are the key properties of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile?
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile has a molecular weight of 234.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 102898012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).