2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone

C17H22FNO4 — CID 129346265

IUPAC2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1O
InChIInChI=1S/C17H22FNO4/c18-12-3-1-4-13(9-12)23-11-17(21)19-7-2-5-15(19)14-10-22-8-6-16(14)20/h1,3-4,9,14-16,20H,2,5-8,10-11H2/t14-,15+,16-/m0/s1
InChIKeyVLUMDUJCHABKBJ-XHSDSOJGSA-N
MW323.36 g/mol
LogP1.59
Rot. Bonds4

About 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone

2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 129346265) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID129346265
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1O
InChIInChI=1S/C17H22FNO4/c18-12-3-1-4-13(9-12)23-11-17(21)19-7-2-5-15(19)14-10-22-8-6-16(14)20/h1,3-4,9,14-16,20H,2,5-8,10-11H2/t14-,15+,16-/m0/s1
InChIKeyVLUMDUJCHABKBJ-XHSDSOJGSA-N
XLogP1.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129447409
2-(5-fluoro-2-methoxyphenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 154738919
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129349673
2-(3-fluorophenoxy)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanone
CID 154838081
2-(3-chlorophenoxy)-1-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]ethanone
CID 129486902
2-(2-chloro-6-fluorophenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 128965093
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129349691
3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129447177
2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346671
2-(3-fluorophenoxy)-1-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 110103555
2-(3-fluorophenoxy)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97156389

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone (CID 129346265) is 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone is O=C(COc1cccc(F)c1)N1CCC[C@@H]1[C@@H]1COCC[C@@H]1O.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VLUMDUJCHABKBJ-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H22FNO4/c18-12-3-1-4-13(9-12)23-11-17(21)19-7-2-5-15(19)14-10-22-8-6-16(14)20/h1,3-4,9,14-16,20H,2,5-8,10-11H2/t14-,15+,16-/m0/s1.
What are the key properties of 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone?
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 323.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129346265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).