2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C14H17ClFNO3 — CID 128988607

IUPAC2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H17ClFNO3/c1-9-4-10(15)2-3-13(9)20-8-14(19)17-6-11(16)5-12(17)7-18/h2-4,11-12,18H,5-8H2,1H3/t11-,12-/m0/s1
InChIKeyZLOPRKRSPLNUHW-RYUDHWBXSA-N
MW301.75 g/mol
LogP1.96
Rot. Bonds4

About 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 128988607) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID128988607
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H17ClFNO3/c1-9-4-10(15)2-3-13(9)20-8-14(19)17-6-11(16)5-12(17)7-18/h2-4,11-12,18H,5-8H2,1H3/t11-,12-/m0/s1
InChIKeyZLOPRKRSPLNUHW-RYUDHWBXSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984906
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
CID 128988413
2-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 4051969
1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 172897287
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128988298
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764706
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 128988607) is 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZLOPRKRSPLNUHW-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-9-4-10(15)2-3-13(9)20-8-14(19)17-6-11(16)5-12(17)7-18/h2-4,11-12,18H,5-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 301.75 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128988607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).