4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile

C20H21N3O2 — CID 124725716

IUPAC4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile
SMILESCN(C[C@@H](O)c1ccc(C#N)cc1)[C@H]1CCN(c2ccccc2)C1=O
InChIInChI=1S/C20H21N3O2/c1-22(14-19(24)16-9-7-15(13-21)8-10-16)18-11-12-23(20(18)25)17-5-3-2-4-6-17/h2-10,18-19,24H,11-12,14H2,1H3/t18-,19+/m0/s1
InChIKeyBKXWWGLNOMEQTA-RBUKOAKNSA-N
MW335.41 g/mol
LogP2.33
Rot. Bonds5

About 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile

4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile (PubChem CID 124725716) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile
PubChem CID124725716
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile
SMILESCN(C[C@@H](O)c1ccc(C#N)cc1)[C@H]1CCN(c2ccccc2)C1=O
InChIInChI=1S/C20H21N3O2/c1-22(14-19(24)16-9-7-15(13-21)8-10-16)18-11-12-23(20(18)25)17-5-3-2-4-6-17/h2-10,18-19,24H,11-12,14H2,1H3/t18-,19+/m0/s1
InChIKeyBKXWWGLNOMEQTA-RBUKOAKNSA-N
XLogP2.33
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile (CID 124725716) is 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile is CN(C[C@@H](O)c1ccc(C#N)cc1)[C@H]1CCN(c2ccccc2)C1=O.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile?
The InChIKey is BKXWWGLNOMEQTA-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22(14-19(24)16-9-7-15(13-21)8-10-16)18-11-12-23(20(18)25)17-5-3-2-4-6-17/h2-10,18-19,24H,11-12,14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile?
4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 124725716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).