3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one

C18H23F2NO3 — CID 129349673

IUPAC3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1F)N1CCC[C@@H]1[C@H]1COCC[C@H]1O
InChIInChI=1S/C18H23F2NO3/c19-14-4-1-3-12(18(14)20)6-7-17(23)21-9-2-5-15(21)13-11-24-10-8-16(13)22/h1,3-4,13,15-16,22H,2,5-11H2/t13-,15-,16-/m1/s1
InChIKeyBPYNISIWMUOYOO-FVQBIDKESA-N
MW339.38 g/mol
LogP2.29
Rot. Bonds4

About 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one

3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129349673) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID129349673
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1F)N1CCC[C@@H]1[C@H]1COCC[C@H]1O
InChIInChI=1S/C18H23F2NO3/c19-14-4-1-3-12(18(14)20)6-7-17(23)21-9-2-5-15(21)13-11-24-10-8-16(13)22/h1,3-4,13,15-16,22H,2,5-11H2/t13-,15-,16-/m1/s1
InChIKeyBPYNISIWMUOYOO-FVQBIDKESA-N
XLogP2.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 128965093
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129349691
2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129447409
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346265
2-(5-fluoro-2-methoxyphenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 154738919
(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349780
(4-fluoronaphthalen-1-yl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447181
2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346671
(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447494
1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 129349677
3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129447177
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one (CID 129349673) is 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1cccc(F)c1F)N1CCC[C@@H]1[C@H]1COCC[C@H]1O.
What is the InChIKey of 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BPYNISIWMUOYOO-FVQBIDKESA-N. The full InChI is InChI=1S/C18H23F2NO3/c19-14-4-1-3-12(18(14)20)6-7-17(23)21-9-2-5-15(21)13-11-24-10-8-16(13)22/h1,3-4,13,15-16,22H,2,5-11H2/t13-,15-,16-/m1/s1.
What are the key properties of 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 339.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129349673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).