1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one

C11H20FNO2 — CID 146509990

IUPAC1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)N1CC(O)C(F)C1
InChIInChI=1S/C11H20FNO2/c1-3-4-5-8(2)11(15)13-6-9(12)10(14)7-13/h8-10,14H,3-7H2,1-2H3
InChIKeyINEGLIIRUPSUQK-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.35
Rot. Bonds4

About 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one

1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one (PubChem CID 146509990) has the molecular formula C11H20FNO2 and a molecular weight of 217.28 g/mol. Its IUPAC name is 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one
PubChem CID146509990
Molecular FormulaC11H20FNO2
Molecular Weight217.28 g/mol
Exact Mass217.15
IUPAC Name1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)N1CC(O)C(F)C1
InChIInChI=1S/C11H20FNO2/c1-3-4-5-8(2)11(15)13-6-9(12)10(14)7-13/h8-10,14H,3-7H2,1-2H3
InChIKeyINEGLIIRUPSUQK-UHFFFAOYSA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US10214537, Example 143
CID 132220324
US10214537, Example 142
CID 132220325
1-(2-Hydroxybutyl)-3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
CID 121515499
1-[4-Hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylhexan-1-one
CID 121543181
(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
(2,2-difluorocyclopropyl)-[(4R)-4-hydroxy-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 132228362
2-Ethyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one
CID 134294026
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one?
The IUPAC name of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one (CID 146509990) is 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one.
What is the SMILES notation for 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one?
The canonical SMILES for 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one is CCCCC(C)C(=O)N1CC(O)C(F)C1.
What is the InChIKey of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one?
The InChIKey is INEGLIIRUPSUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2/c1-3-4-5-8(2)11(15)13-6-9(12)10(14)7-13/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one?
1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one has a molecular weight of 217.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one is sourced from PubChem (CID 146509990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).