1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C19H20FNO2 — CID 97470102

IUPAC1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H20FNO2/c20-16-8-6-15(7-9-16)13-19(23)21-11-10-18(22)17(21)12-14-4-2-1-3-5-14/h1-9,17-18,22H,10-13H2/t17-,18+/m0/s1
InChIKeySELQXZCWPBMOHS-ZWKOTPCHSA-N
MW313.37 g/mol
LogP2.57
Rot. Bonds4

About 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 97470102) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID97470102
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H20FNO2/c20-16-8-6-15(7-9-16)13-19(23)21-11-10-18(22)17(21)12-14-4-2-1-3-5-14/h1-9,17-18,22H,10-13H2/t17-,18+/m0/s1
InChIKeySELQXZCWPBMOHS-ZWKOTPCHSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Preussin G
CID 145971659
N-(2-hydroxyethyl)-2,2-diphenyl-N-(propan-2-yl)acetamide
CID 659521
(4R,5R)-5-((S)-1-Hydroxy-3-p-tolyl-prop-2-ynyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397756
(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-prop-2-ynyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397794
(4R,5R)-5-[(S)-3-(4-Fluoro-phenyl)-1-hydroxy-prop-2-ynyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397919
(4R,5R)-5-[(S)-3-(2-Fluoro-phenyl)-1-hydroxy-prop-2-ynyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397973
Preussin E
CID 145975830
Preussin F
CID 145976597
{3-(2,4-Difluorobenzyl)-1-[(3-fluorophenyl)acetyl]piperidin-3-yl}methanol
CID 23723237
N-[(2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 24761779
(4R,5R)-5-[(E)-(S)-3-(4-Fluoro-phenyl)-1-hydroxy-allyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397798
(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397916

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 97470102) is 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is SELQXZCWPBMOHS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20FNO2/c20-16-8-6-15(7-9-16)13-19(23)21-11-10-18(22)17(21)12-14-4-2-1-3-5-14/h1-9,17-18,22H,10-13H2/t17-,18+/m0/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 313.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 97470102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).