1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one

C13H24FNO — CID 129213605

IUPAC1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
SMILESCCCCC(CCC)C(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C13H24FNO/c1-3-5-7-10(6-4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyQJHSTSZTHSVPSW-RAMGSTBQSA-N
MW229.34 g/mol
LogP2.86
Rot. Bonds7

About 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one

1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one (PubChem CID 129213605) has the molecular formula C13H24FNO and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
PubChem CID129213605
Molecular FormulaC13H24FNO
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one
SMILESCCCCC(CCC)C(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C13H24FNO/c1-3-5-7-10(6-4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyQJHSTSZTHSVPSW-RAMGSTBQSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Isoleucyl-cyano-pyrrolidine
CID 10285885
3-Methyl-1-(pyrrolidin-2-YL)butan-2-one
CID 23588201
1-(Ethylamino)-1-(4-fluoropyrrolidin-3-yl)propan-2-one
CID 20142461
1-(ethylamino)-1-[(3R,4R)-4-fluoropyrrolidin-3-yl]propan-2-one
CID 53877350
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470738
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470824
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470886
1-(4,4-Difluoropyrrolidin-2-yl)-2-methylpropan-1-one
CID 59581067
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668715
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668879
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668915
(2S,5S)-4,4-difluoro-5-[3-methyl-2-(methylamino)butanoyl]pyrrolidine-2-carbonitrile
CID 67012230

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
The IUPAC name of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one (CID 129213605) is 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one is CCCCC(CCC)C(=O)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
The InChIKey is QJHSTSZTHSVPSW-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H24FNO/c1-3-5-7-10(6-4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one?
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one has a molecular weight of 229.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-propylhexan-1-one is sourced from PubChem (CID 129213605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).