2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone

C15H19ClFNO4 — CID 128984307

IUPAC2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C15H19ClFNO4/c1-20-8-11-6-12(21-2)7-18(11)15(19)9-22-14-4-3-10(17)5-13(14)16/h3-5,11-12H,6-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyIQXZFIUIYRUEBM-RYUDHWBXSA-N
MW331.77 g/mol
LogP2.12
Rot. Bonds6

About 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone

2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 128984307) has the molecular formula C15H19ClFNO4 and a molecular weight of 331.77 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID128984307
Molecular FormulaC15H19ClFNO4
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C15H19ClFNO4/c1-20-8-11-6-12(21-2)7-18(11)15(19)9-22-14-4-3-10(17)5-13(14)16/h3-5,11-12H,6-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyIQXZFIUIYRUEBM-RYUDHWBXSA-N
XLogP2.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984906
(2-chloro-4-fluorophenyl)-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128985191
2-(2-chloro-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767331
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128984367
methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
CID 43410117
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
(3R)-4-[2-(2-chloro-4-fluorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513243
2-(2-chloro-4-fluorophenoxy)-N-methoxy-N-methylacetamide
CID 60652409
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone (CID 128984307) is 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone is COC[C@@H]1C[C@H](OC)CN1C(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is IQXZFIUIYRUEBM-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19ClFNO4/c1-20-8-11-6-12(21-2)7-18(11)15(19)9-22-14-4-3-10(17)5-13(14)16/h3-5,11-12H,6-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 331.77 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128984307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).