4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile

C19H20N2O — CID 41415182

IUPAC4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H20N2O/c1-22-18-5-2-4-17(12-18)19-6-3-11-21(19)14-16-9-7-15(13-20)8-10-16/h2,4-5,7-10,12,19H,3,6,11,14H2,1H3/t19-/m0/s1
InChIKeyLPKNSXFPJKLPFZ-IBGZPJMESA-N
MW292.38 g/mol
LogP3.90
Rot. Bonds4

About 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile

4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 41415182) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID41415182
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H20N2O/c1-22-18-5-2-4-17(12-18)19-6-3-11-21(19)14-16-9-7-15(13-20)8-10-16/h2,4-5,7-10,12,19H,3,6,11,14H2,1H3/t19-/m0/s1
InChIKeyLPKNSXFPJKLPFZ-IBGZPJMESA-N
XLogP3.90
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
4-(1-benzylpyrrolidin-2-yl)benzonitrile
CID 164673724
1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 56906374
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
2-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 134001112
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
4-ethyl-3-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole
CID 97211558
1-[(4-chlorophenyl)methyl]-2-(3-methylphenyl)pyrrolidine
CID 20895828
3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131933909
2-[[2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 118771820
3-cyclopropyl-5-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
CID 28634815

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 41415182) is 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile is COc1cccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is LPKNSXFPJKLPFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O/c1-22-18-5-2-4-17(12-18)19-6-3-11-21(19)14-16-9-7-15(13-20)8-10-16/h2,4-5,7-10,12,19H,3,6,11,14H2,1H3/t19-/m0/s1.
What are the key properties of 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 41415182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).