2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one

C15H20FNO3 — CID 107720649

IUPAC2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc([C@H](C)O)c(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C15H20FNO3/c1-10(18)13-6-5-12(9-14(13)16)20-11(2)15(19)17-7-3-4-8-17/h5-6,9-11,18H,3-4,7-8H2,1-2H3/t10-,11?/m0/s1
InChIKeyUVWLMCRTGCOUHO-VUWPPUDQSA-N
MW281.33 g/mol
LogP2.27
Rot. Bonds4

About 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one

2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 107720649) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID107720649
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc([C@H](C)O)c(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C15H20FNO3/c1-10(18)13-6-5-12(9-14(13)16)20-11(2)15(19)17-7-3-4-8-17/h5-6,9-11,18H,3-4,7-8H2,1-2H3/t10-,11?/m0/s1
InChIKeyUVWLMCRTGCOUHO-VUWPPUDQSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
2-fluoro-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
CID 107675551
2-(4-bromo-3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 65202836
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78934249
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 63067677
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 102949129
N-cyclopentyl-2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanamide
CID 107719756
2-(3,4-difluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 78767959
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 107720649) is 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1ccc([C@H](C)O)c(F)c1)C(=O)N1CCCC1.
What is the InChIKey of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UVWLMCRTGCOUHO-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(18)13-6-5-12(9-14(13)16)20-11(2)15(19)17-7-3-4-8-17/h5-6,9-11,18H,3-4,7-8H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one?
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 281.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 107720649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).