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

C19H28FNO3 — CID 129481580

IUPAC1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
SMILESCCCC(O)(CCC)CC(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H28FNO3/c1-3-8-19(24,9-4-2)12-18(23)21-13-16(22)11-17(21)14-6-5-7-15(20)10-14/h5-7,10,16-17,22,24H,3-4,8-9,11-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyLZUAPYUQICPGLQ-IRXDYDNUSA-N
MW337.44 g/mol
LogP3.18
Rot. Bonds7

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

1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one (PubChem CID 129481580) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
PubChem CID129481580
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
SMILESCCCC(O)(CCC)CC(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H28FNO3/c1-3-8-19(24,9-4-2)12-18(23)21-13-16(22)11-17(21)14-6-5-7-15(20)10-14/h5-7,10,16-17,22,24H,3-4,8-9,11-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyLZUAPYUQICPGLQ-IRXDYDNUSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129352053
3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
CID 100721553
1-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129481351
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[3-(methoxymethyl)phenyl]ethanone
CID 128990037
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 100721362
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433
1-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 100719657
2-(3-fluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481623
2-(3-fluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481625
1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 100720687
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 128964220
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 100721515

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
The IUPAC name of 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one (CID 129481580) is 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one.
What is the SMILES notation for 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
The canonical SMILES for 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one is CCCC(O)(CCC)CC(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
The InChIKey is LZUAPYUQICPGLQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-3-8-19(24,9-4-2)12-18(23)21-13-16(22)11-17(21)14-6-5-7-15(20)10-14/h5-7,10,16-17,22,24H,3-4,8-9,11-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one?
1-[(2S,4S)-2-(3-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-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one is sourced from PubChem (CID 129481580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).