2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

C19H19F2NO3 — CID 100739983

IUPAC2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2C[C@H](O)CN2C(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2NO3/c1-25-16-4-2-3-13(7-16)18-10-15(23)11-22(18)19(24)8-12-5-6-14(20)9-17(12)21/h2-7,9,15,18,23H,8,10-11H2,1H3/t15-,18-/m0/s1
InChIKeyMZKUGBRNZJVKPI-YJBOKZPZSA-N
MW347.36 g/mol
LogP2.85
Rot. Bonds4

About 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 100739983) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID100739983
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2C[C@H](O)CN2C(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2NO3/c1-25-16-4-2-3-13(7-16)18-10-15(23)11-22(18)19(24)8-12-5-6-14(20)9-17(12)21/h2-7,9,15,18,23H,8,10-11H2,1H3/t15-,18-/m0/s1
InChIKeyMZKUGBRNZJVKPI-YJBOKZPZSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965980
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
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 100721362
3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 129350070
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
CID 129350000
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
1-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 75515083
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97140785
1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 129481517
1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129350063
4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481477

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 100739983) is 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1cccc([C@@H]2C[C@H](O)CN2C(=O)Cc2ccc(F)cc2F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is MZKUGBRNZJVKPI-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-25-16-4-2-3-13(7-16)18-10-15(23)11-22(18)19(24)8-12-5-6-14(20)9-17(12)21/h2-7,9,15,18,23H,8,10-11H2,1H3/t15-,18-/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 347.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100739983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).