1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone

C19H22N2O4 — CID 129350063

IUPAC1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
SMILESCOc1cccc([C@@H]2C[C@@H](O)CN2C(=O)Cc2cccc(OC)n2)c1
InChIInChI=1S/C19H22N2O4/c1-24-16-7-3-5-13(9-16)17-11-15(22)12-21(17)19(23)10-14-6-4-8-18(20-14)25-2/h3-9,15,17,22H,10-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyZJVLFAJUOLJBJO-WBVHZDCISA-N
MW342.40 g/mol
LogP1.98
Rot. Bonds5

About 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone

1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone (PubChem CID 129350063) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
PubChem CID129350063
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
SMILESCOc1cccc([C@@H]2C[C@@H](O)CN2C(=O)Cc2cccc(OC)n2)c1
InChIInChI=1S/C19H22N2O4/c1-24-16-7-3-5-13(9-16)17-11-15(22)12-21(17)19(23)10-14-6-4-8-18(20-14)25-2/h3-9,15,17,22H,10-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyZJVLFAJUOLJBJO-WBVHZDCISA-N
XLogP1.98
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100721515
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 128964220
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129352436
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
CID 129350000
1-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100652871
1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 129481517
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
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
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 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone (CID 129350063) is 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone is COc1cccc([C@@H]2C[C@@H](O)CN2C(=O)Cc2cccc(OC)n2)c1.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
The InChIKey is ZJVLFAJUOLJBJO-WBVHZDCISA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-16-7-3-5-13(9-16)17-11-15(22)12-21(17)19(23)10-14-6-4-8-18(20-14)25-2/h3-9,15,17,22H,10-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone?
1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone has a molecular weight of 342.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 129350063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).