2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone

C17H19N3O3 — CID 135110317

IUPAC2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C17H19N3O3/c21-15-4-2-1-3-12(15)8-17(23)20-10-13(16(22)11-20)7-14-9-18-5-6-19-14/h1-6,9,13,16,21-22H,7-8,10-11H2/t13-,16-/m1/s1
InChIKeyAPNKCVKJIMHQDH-CZUORRHYSA-N
MW313.36 g/mol
LogP0.79
Rot. Bonds4

About 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone

2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 135110317) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID135110317
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C17H19N3O3/c21-15-4-2-1-3-12(15)8-17(23)20-10-13(16(22)11-20)7-14-9-18-5-6-19-14/h1-6,9,13,16,21-22H,7-8,10-11H2/t13-,16-/m1/s1
InChIKeyAPNKCVKJIMHQDH-CZUORRHYSA-N
XLogP0.79
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135098549
(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 155506731
1-[3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155915351
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 135087970
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 134697461
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134712291
3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135119858
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 135114354
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 134705378

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone (CID 135110317) is 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is APNKCVKJIMHQDH-CZUORRHYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-15-4-2-1-3-12(15)8-17(23)20-10-13(16(22)11-20)7-14-9-18-5-6-19-14/h1-6,9,13,16,21-22H,7-8,10-11H2/t13-,16-/m1/s1.
What are the key properties of 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 313.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135110317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).