1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one

C19H28FNO3 — CID 129352053

IUPAC1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
SMILESCCCC(O)(CCC)CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FNO3/c1-3-9-19(24,10-4-2)12-18(23)21-13-16(22)11-17(21)14-5-7-15(20)8-6-14/h5-8,16-17,22,24H,3-4,9-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyCDSCGYIDMKAJQO-DLBZAZTESA-N
MW337.44 g/mol
LogP3.18
Rot. Bonds7

About 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one

1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one (PubChem CID 129352053) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
PubChem CID129352053
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
SMILESCCCC(O)(CCC)CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FNO3/c1-3-9-19(24,10-4-2)12-18(23)21-13-16(22)11-17(21)14-5-7-15(20)8-6-14/h5-8,16-17,22,24H,3-4,9-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyCDSCGYIDMKAJQO-DLBZAZTESA-N
XLogP3.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129481580
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
3-(4-fluorophenoxy)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129352230
N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 129345727
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129346531
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348408
1-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348407
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 129491830
3-(2-fluorophenoxy)-1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990138
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352330
1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 100684120
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129346150

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
The IUPAC name of 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one (CID 129352053) is 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one.
What is the SMILES notation for 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
The canonical SMILES for 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one is CCCC(O)(CCC)CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
The InChIKey is CDSCGYIDMKAJQO-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28FNO3/c1-3-9-19(24,10-4-2)12-18(23)21-13-16(22)11-17(21)14-5-7-15(20)8-6-14/h5-8,16-17,22,24H,3-4,9-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one has a molecular weight of 337.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one is sourced from PubChem (CID 129352053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).