2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone

C14H17Cl2NO4 — CID 128984906

IUPAC2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H17Cl2NO4/c1-20-11-5-10(7-18)17(6-11)14(19)8-21-13-3-2-9(15)4-12(13)16/h2-4,10-11,18H,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyZQQBQLBKVZEIGZ-WDEREUQCSA-N
MW334.20 g/mol
LogP1.98
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone (PubChem CID 128984906) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
PubChem CID128984906
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)COc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H17Cl2NO4/c1-20-11-5-10(7-18)17(6-11)14(19)8-21-13-3-2-9(15)4-12(13)16/h2-4,10-11,18H,5-8H2,1H3/t10-,11+/m0/s1
InChIKeyZQQBQLBKVZEIGZ-WDEREUQCSA-N
XLogP1.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 128984307
2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 128988607
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984756
(2S,4S)-1-[2-(2,4-dichlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713514
2-(2,4-dichlorophenoxy)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707765
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
2-(2,4-dichlorophenoxy)-1-(2-methyl-1,3-oxazolidin-3-yl)ethanone
CID 110740156
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone (CID 128984906) is 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone is CO[C@@H]1C[C@@H](CO)N(C(=O)COc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is ZQQBQLBKVZEIGZ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-20-11-5-10(7-18)17(6-11)14(19)8-21-13-3-2-9(15)4-12(13)16/h2-4,10-11,18H,5-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 334.20 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128984906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).