(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile

C22H26N2 — CID 70849294

IUPAC(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
SMILESCC(C)c1cccc(CC2CN(Cc3ccccc3)C[C@@H]2C#N)c1
InChIInChI=1S/C22H26N2/c1-17(2)20-10-6-9-19(11-20)12-21-15-24(16-22(21)13-23)14-18-7-4-3-5-8-18/h3-11,17,21-22H,12,14-16H2,1-2H3/t21?,22-/m0/s1
InChIKeyXQEBFNZLIASHFG-KEKNWZKVSA-N
MW318.46 g/mol
LogP4.62
Rot. Bonds5

About (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile

(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile (PubChem CID 70849294) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
PubChem CID70849294
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
SMILESCC(C)c1cccc(CC2CN(Cc3ccccc3)C[C@@H]2C#N)c1
InChIInChI=1S/C22H26N2/c1-17(2)20-10-6-9-19(11-20)12-21-15-24(16-22(21)13-23)14-18-7-4-3-5-8-18/h3-11,17,21-22H,12,14-16H2,1-2H3/t21?,22-/m0/s1
InChIKeyXQEBFNZLIASHFG-KEKNWZKVSA-N
XLogP4.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate
CID 58266903
(3R)-1-benzyl-3-ethylpiperidine-4-carbonitrile
CID 178171793
1-benzylazetidine-3-carbonitrile
CID 19814762
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 4991366
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
4-[[4-benzyl-1-(3-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzonitrile
CID 67087168
1-benzyl-3-(3-propan-2-ylphenoxy)piperidine
CID 59734568
1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile
CID 10425007
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397
methyl 2-[(3S,4S)-1-benzyl-4-cyanopyrrolidin-3-yl]-6-fluorobenzoate
CID 66819057
(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 141147797

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile (CID 70849294) is (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile is CC(C)c1cccc(CC2CN(Cc3ccccc3)C[C@@H]2C#N)c1.
What is the InChIKey of (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile?
The InChIKey is XQEBFNZLIASHFG-KEKNWZKVSA-N. The full InChI is InChI=1S/C22H26N2/c1-17(2)20-10-6-9-19(11-20)12-21-15-24(16-22(21)13-23)14-18-7-4-3-5-8-18/h3-11,17,21-22H,12,14-16H2,1-2H3/t21?,22-/m0/s1.
What are the key properties of (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile?
(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile has a molecular weight of 318.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 70849294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).