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

C18H17F2NO3 — CID 129352119

IUPAC[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(CO)c(F)c1)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H17F2NO3/c19-14-5-3-11(4-6-14)17-8-15(23)9-21(17)18(24)12-1-2-13(10-22)16(20)7-12/h1-7,15,17,22-23H,8-10H2/t15-,17-/m0/s1
InChIKeyMELMUJAPIVDCLU-RDJZCZTQSA-N
MW333.33 g/mol
LogP2.41
Rot. Bonds3

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

[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 129352119) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID129352119
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(CO)c(F)c1)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H17F2NO3/c19-14-5-3-11(4-6-14)17-8-15(23)9-21(17)18(24)12-1-2-13(10-22)16(20)7-12/h1-7,15,17,22-23H,8-10H2/t15-,17-/m0/s1
InChIKeyMELMUJAPIVDCLU-RDJZCZTQSA-N
XLogP2.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 100652807
(3-fluoro-4-methoxyphenyl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352486
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 100671757
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019
2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129352148
2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100720804
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100671425
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 100670910
5-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129352246
5-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 100670755
(5-ethyl-1H-pyrazol-3-yl)-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346225

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 129352119) is [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(CO)c(F)c1)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is MELMUJAPIVDCLU-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H17F2NO3/c19-14-5-3-11(4-6-14)17-8-15(23)9-21(17)18(24)12-1-2-13(10-22)16(20)7-12/h1-7,15,17,22-23H,8-10H2/t15-,17-/m0/s1.
What are the key properties of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 333.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 129352119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).