2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

C13H16ClNO3 — CID 66262530

IUPAC2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CC[C@@H](O)C2)ccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-6-11(2-3-12(9)14)18-8-13(17)15-5-4-10(16)7-15/h2-3,6,10,16H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyUAESGOMGGAUUGS-SNVBAGLBSA-N
MW269.73 g/mol
LogP1.62
Rot. Bonds3

About 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 66262530) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID66262530
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CC[C@@H](O)C2)ccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-6-11(2-3-12(9)14)18-8-13(17)15-5-4-10(16)7-15/h2-3,6,10,16H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyUAESGOMGGAUUGS-SNVBAGLBSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
2-(4-chloro-3-methylphenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356775
3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39418866
2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64603730
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
2-(3-ethylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262044
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 17249879

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 66262530) is 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is Cc1cc(OCC(=O)N2CC[C@@H](O)C2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is UAESGOMGGAUUGS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-6-11(2-3-12(9)14)18-8-13(17)15-5-4-10(16)7-15/h2-3,6,10,16H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 269.73 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66262530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).