2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile

C13H22N2O — CID 117018587

IUPAC2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile
SMILESCC1(C)CC(CC#N)CN1CC1CCCO1
InChIInChI=1S/C13H22N2O/c1-13(2)8-11(5-6-14)9-15(13)10-12-4-3-7-16-12/h11-12H,3-5,7-10H2,1-2H3
InChIKeyXBFQZKMNAJECMO-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.18
Rot. Bonds3

About 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile

2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 117018587) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile
PubChem CID117018587
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile
SMILESCC1(C)CC(CC#N)CN1CC1CCCO1
InChIInChI=1S/C13H22N2O/c1-13(2)8-11(5-6-14)9-15(13)10-12-4-3-7-16-12/h11-12H,3-5,7-10H2,1-2H3
InChIKeyXBFQZKMNAJECMO-UHFFFAOYSA-N
XLogP2.18
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethylethanamine;2-(oxolan-2-yl)acetonitrile
CID 158767519
2,2-dimethyl-1-(oxan-2-ylmethyl)-5-propan-2-ylpiperazine
CID 64839838
4,4-dimethyl-5-(oxolan-2-ylmethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243797
3-[(2S)-oxolan-2-yl]propanenitrile
CID 129367969
1-(oxolan-2-ylmethyl)azetidin-3-amine
CID 63760708
(2R)-2-ethyloxolane
CID 641529
3-ethyl-1-(oxolan-2-ylmethyl)cyclohexane-1-carbonitrile
CID 65401037
2-[2,2-dimethyl-1-(oxolan-2-ylmethyl)piperidin-3-yl]ethanol
CID 117019517
2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]acetonitrile
CID 116791254
azane;2-ethyloxolane
CID 174465001
8,8-diethyl-9-(oxolan-2-ylmethyl)-6,9-diazaspiro[4.5]decane
CID 64877784
3,3-dimethyl-4-(oxan-2-ylmethyl)-1,4-diazaspiro[5.5]undecane
CID 64877631

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile (CID 117018587) is 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile is CC1(C)CC(CC#N)CN1CC1CCCO1.
What is the InChIKey of 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is XBFQZKMNAJECMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2)8-11(5-6-14)9-15(13)10-12-4-3-7-16-12/h11-12H,3-5,7-10H2,1-2H3.
What are the key properties of 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile?
2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 222.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 117018587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).