2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile

C13H18N2O — CID 117018591

IUPAC2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
SMILESCC1(C)CC(CC#N)CN1Cc1ccco1
InChIInChI=1S/C13H18N2O/c1-13(2)8-11(5-6-14)9-15(13)10-12-4-3-7-16-12/h3-4,7,11H,5,8-10H2,1-2H3
InChIKeyWXQSJUQOEQFXPG-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds3

About 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile

2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile (PubChem CID 117018591) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
PubChem CID117018591
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
SMILESCC1(C)CC(CC#N)CN1Cc1ccco1
InChIInChI=1S/C13H18N2O/c1-13(2)8-11(5-6-14)9-15(13)10-12-4-3-7-16-12/h3-4,7,11H,5,8-10H2,1-2H3
InChIKeyWXQSJUQOEQFXPG-UHFFFAOYSA-N
XLogP2.79
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(furan-2-ylmethyl)-6,6-dimethylpiperidin-3-yl]ethanamine
CID 117021440
2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018622
[1-(furan-2-ylmethyl)-2,2-dimethylpiperidin-3-yl]methanamine
CID 117019699
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863411
1-(furan-2-ylmethyl)-2-methylpyrrolidine-3-carbonitrile
CID 117022408
3-ethyl-1-(furan-2-ylmethyl)pyrrolidine
CID 130727430
2-(1-benzyl-5,5-dimethylpyrrolidin-3-yl)ethanamine
CID 117018668
2,4,6,8-tetrakis(furan-2-ylmethyl)-2,4,6,8-tetrazatricyclo[3.3.1.13,7]decane
CID 175739385
3-ethyl-1-(furan-2-ylmethyl)cyclopentan-1-amine
CID 65422690
2-[1-(furan-2-ylmethyl)azetidin-3-yl]propanoic acid
CID 116683796

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile (CID 117018591) is 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile is CC1(C)CC(CC#N)CN1Cc1ccco1.
What is the InChIKey of 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
The InChIKey is WXQSJUQOEQFXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2)8-11(5-6-14)9-15(13)10-12-4-3-7-16-12/h3-4,7,11H,5,8-10H2,1-2H3.
What are the key properties of 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile?
2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-ylmethyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 117018591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).