4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile

C20H20N2O3 — CID 129481477

IUPAC4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESCOc1cccc([C@H]2C[C@H](O)CN2C(=O)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H20N2O3/c1-25-18-4-2-3-16(10-18)19-11-17(23)13-22(19)20(24)9-14-5-7-15(12-21)8-6-14/h2-8,10,17,19,23H,9,11,13H2,1H3/t17-,19+/m0/s1
InChIKeyLWANETNFTHZVHW-PKOBYXMFSA-N
MW336.39 g/mol
LogP2.44
Rot. Bonds4

About 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile

4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 129481477) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID129481477
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESCOc1cccc([C@H]2C[C@H](O)CN2C(=O)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H20N2O3/c1-25-18-4-2-3-16(10-18)19-11-17(23)13-22(19)20(24)9-14-5-7-15(12-21)8-6-14/h2-8,10,17,19,23H,9,11,13H2,1H3/t17-,19+/m0/s1
InChIKeyLWANETNFTHZVHW-PKOBYXMFSA-N
XLogP2.44
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433
2-(3-fluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481625
2-(3-fluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481623
4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
CID 129350000
1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129350063
3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 129350070
2-(2,5-difluorophenyl)-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965980
2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100739983
1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 129481517
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 129481460

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile (CID 129481477) is 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile is COc1cccc([C@H]2C[C@H](O)CN2C(=O)Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is LWANETNFTHZVHW-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-18-4-2-3-16(10-18)19-11-17(23)13-22(19)20(24)9-14-5-7-15(12-21)8-6-14/h2-8,10,17,19,23H,9,11,13H2,1H3/t17-,19+/m0/s1.
What are the key properties of 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 336.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 129481477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).