4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile

C22H27N3O — CID 172512633

IUPAC4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCC(C)(c1ccccn1)N1CC[C@](CO)(CCc2ccc(C#N)cc2)C1
InChIInChI=1S/C22H27N3O/c1-21(2,20-5-3-4-13-24-20)25-14-12-22(16-25,17-26)11-10-18-6-8-19(15-23)9-7-18/h3-9,13,26H,10-12,14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyAXEIHAPYKCVCFF-JOCHJYFZSA-N
MW349.48 g/mol
LogP3.51
Rot. Bonds6

About 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile

4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile (PubChem CID 172512633) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile
PubChem CID172512633
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile
SMILESCC(C)(c1ccccn1)N1CC[C@](CO)(CCc2ccc(C#N)cc2)C1
InChIInChI=1S/C22H27N3O/c1-21(2,20-5-3-4-13-24-20)25-14-12-22(16-25,17-26)11-10-18-6-8-19(15-23)9-7-18/h3-9,13,26H,10-12,14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyAXEIHAPYKCVCFF-JOCHJYFZSA-N
XLogP3.51
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3S)-1-(2-pyridin-2-ylpropan-2-yl)-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512518
(3R)-3-[2-(4-cyanophenyl)ethyl]-1-(2-pyridin-2-ylpropan-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]pyrrolidine-3-carboxamide
CID 172512624
4-[2-[(3R)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]-3-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512404
4-[2-[(3R)-3-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]benzonitrile
CID 172512703
4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 45175998
2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56756919
[1-(3,6-dimethylpyrazin-2-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
CID 56747896
5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
4-[2-[3-(hydroxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-pyridin-2-one
CID 135322991
2-[(3R)-3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 95226937
1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 25303247
ethane;1-methyl-4-(2-pyridin-2-ylpropan-2-yl)piperazine
CID 170762827

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile (CID 172512633) is 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile is CC(C)(c1ccccn1)N1CC[C@](CO)(CCc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile?
The InChIKey is AXEIHAPYKCVCFF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N3O/c1-21(2,20-5-3-4-13-24-20)25-14-12-22(16-25,17-26)11-10-18-6-8-19(15-23)9-7-18/h3-9,13,26H,10-12,14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile?
4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-(hydroxymethyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolidin-3-yl]ethyl]benzonitrile is sourced from PubChem (CID 172512633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).