2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one

C14H26FNO2 — CID 138583480

IUPAC2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
SMILESCCCCC(CCCC)C(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C14H26FNO2/c1-3-5-7-11(8-6-4-2)14(18)16-9-12(15)13(17)10-16/h11-13,17H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyCTSCIMATKPGFOE-STQMWFEESA-N
MW259.36 g/mol
LogP2.52
Rot. Bonds7

About 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one

2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one (PubChem CID 138583480) has the molecular formula C14H26FNO2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
PubChem CID138583480
Molecular FormulaC14H26FNO2
Molecular Weight259.36 g/mol
Exact Mass259.19
IUPAC Name2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
SMILESCCCCC(CCCC)C(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C14H26FNO2/c1-3-5-7-11(8-6-4-2)14(18)16-9-12(15)13(17)10-16/h11-13,17H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyCTSCIMATKPGFOE-STQMWFEESA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Hydroxybutyl)-3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
CID 121515499
(4,4-difluorocyclohexyl)-[(4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953777
(4,4-difluorocyclohexyl)-[(4S)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953869
(4,4-Difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 91524772
(4,4-difluorocyclohexyl)-[(4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 117884710
(4,4-difluorocyclohexyl)-[(4S)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 117884749
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylnonan-1-one
CID 135200269
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280512
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280592
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylpentan-1-one
CID 138583474
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylpentan-1-one
CID 138583475
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
CID 138583476

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one (CID 138583480) is 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one is CCCCC(CCCC)C(=O)N1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The InChIKey is CTSCIMATKPGFOE-STQMWFEESA-N. The full InChI is InChI=1S/C14H26FNO2/c1-3-5-7-11(8-6-4-2)14(18)16-9-12(15)13(17)10-16/h11-13,17H,3-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one has a molecular weight of 259.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 138583480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).