1-benzyl-3-methoxypyrrolidine-3-carbonitrile

C13H16N2O — CID 19382157

IUPAC1-benzyl-3-methoxypyrrolidine-3-carbonitrile
SMILESCOC1(C#N)CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2O/c1-16-13(10-14)7-8-15(11-13)9-12-5-3-2-4-6-12/h2-6H,7-9,11H2,1H3
InChIKeyWDCVPSCSSAKVOJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.80
Rot. Bonds3

About 1-benzyl-3-methoxypyrrolidine-3-carbonitrile

1-benzyl-3-methoxypyrrolidine-3-carbonitrile (PubChem CID 19382157) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-benzyl-3-methoxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3-methoxypyrrolidine-3-carbonitrile
PubChem CID19382157
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-benzyl-3-methoxypyrrolidine-3-carbonitrile
SMILESCOC1(C#N)CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2O/c1-16-13(10-14)7-8-15(11-13)9-12-5-3-2-4-6-12/h2-6H,7-9,11H2,1H3
InChIKeyWDCVPSCSSAKVOJ-UHFFFAOYSA-N
XLogP1.80
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzyl-3-methoxypyrrolidin-3-yl)methanol
CID 19382171
1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
1-benzyl-3-(methoxymethyl)-3-(methylperoxymethyl)pyrrolidine
CID 88891908
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-ethyl-4-methoxypiperidine-4-carbonitrile
CID 130519331
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153
2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
1-benzyl-3-methyl-3-propylpyrrolidine;molecular hydrogen
CID 143853919
1-benzyl-3,3-dimethoxypiperidin-4-one
CID 66780961
(1S,5S)-2-amino-1'-benzyl-4,4-dimethoxyspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-piperidine]-1,5-dicarbonitrile
CID 98073065

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methoxypyrrolidine-3-carbonitrile?
The IUPAC name of 1-benzyl-3-methoxypyrrolidine-3-carbonitrile (CID 19382157) is 1-benzyl-3-methoxypyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-3-methoxypyrrolidine-3-carbonitrile?
The canonical SMILES for 1-benzyl-3-methoxypyrrolidine-3-carbonitrile is COC1(C#N)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-methoxypyrrolidine-3-carbonitrile?
The InChIKey is WDCVPSCSSAKVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-13(10-14)7-8-15(11-13)9-12-5-3-2-4-6-12/h2-6H,7-9,11H2,1H3.
What are the key properties of 1-benzyl-3-methoxypyrrolidine-3-carbonitrile?
1-benzyl-3-methoxypyrrolidine-3-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methoxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 19382157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).