[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone

C18H18FNO3 — CID 100652807

IUPAC[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1cccc(CO)c1)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c19-15-6-4-13(5-7-15)17-9-16(22)10-20(17)18(23)14-3-1-2-12(8-14)11-21/h1-8,16-17,21-22H,9-11H2/t16-,17+/m0/s1
InChIKeyRAADTFNWVWBSRV-DLBZAZTESA-N
MW315.34 g/mol
LogP2.27
Rot. Bonds3

About [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone

[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone (PubChem CID 100652807) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
PubChem CID100652807
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
SMILESO=C(c1cccc(CO)c1)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c19-15-6-4-13(5-7-15)17-9-16(22)10-20(17)18(23)14-3-1-2-12(8-14)11-21/h1-8,16-17,21-22H,9-11H2/t16-,17+/m0/s1
InChIKeyRAADTFNWVWBSRV-DLBZAZTESA-N
XLogP2.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129352148
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 100671757
[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352119
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100720804
(3-fluoro-4-methoxyphenyl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352486
3-[[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129446978
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 97332521
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100671425

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?
The IUPAC name of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone (CID 100652807) is [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone.
What is the SMILES notation for [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?
The canonical SMILES for [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone is O=C(c1cccc(CO)c1)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?
The InChIKey is RAADTFNWVWBSRV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18FNO3/c19-15-6-4-13(5-7-15)17-9-16(22)10-20(17)18(23)14-3-1-2-12(8-14)11-21/h1-8,16-17,21-22H,9-11H2/t16-,17+/m0/s1.
What are the key properties of [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone has a molecular weight of 315.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 100652807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).