2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

C13H16ClNO4 — CID 79403512

IUPAC2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(Cl)c(OCC(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C13H16ClNO4/c1-8-2-3-9(14)12(4-8)19-7-13(18)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-7H2,1H3/t10-,11+
InChIKeyAABPZHHNVQLXFU-PHIMTYICSA-N
MW285.73 g/mol
LogP0.59
Rot. Bonds3

About 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (PubChem CID 79403512) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
PubChem CID79403512
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(Cl)c(OCC(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C13H16ClNO4/c1-8-2-3-9(14)12(4-8)19-7-13(18)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-7H2,1H3/t10-,11+
InChIKeyAABPZHHNVQLXFU-PHIMTYICSA-N
XLogP0.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680353
2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171340
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
1-[2-(2-chloro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146259
2-(2-chloro-5-methylphenoxy)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 81197762
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (CID 79403512) is 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is Cc1ccc(Cl)c(OCC(=O)N2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The InChIKey is AABPZHHNVQLXFU-PHIMTYICSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8-2-3-9(14)12(4-8)19-7-13(18)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-7H2,1H3/t10-,11+.
What are the key properties of 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone has a molecular weight of 285.73 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79403512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).