1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C13H14Cl3NO3 — CID 107224280

IUPAC1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCC[C@H](O)C1
InChIInChI=1S/C13H14Cl3NO3/c14-9-4-11(16)12(5-10(9)15)20-7-13(19)17-3-1-2-8(18)6-17/h4-5,8,18H,1-3,6-7H2/t8-/m0/s1
InChIKeyXPTILOFFOFBBIT-QMMMGPOBSA-N
MW338.62 g/mol
LogP3.01
Rot. Bonds3

About 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 107224280) has the molecular formula C13H14Cl3NO3 and a molecular weight of 338.62 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID107224280
Molecular FormulaC13H14Cl3NO3
Molecular Weight338.62 g/mol
Exact Mass337.00
IUPAC Name1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCC[C@H](O)C1
InChIInChI=1S/C13H14Cl3NO3/c14-9-4-11(16)12(5-10(9)15)20-7-13(19)17-3-1-2-8(18)6-17/h4-5,8,18H,1-3,6-7H2/t8-/m0/s1
InChIKeyXPTILOFFOFBBIT-QMMMGPOBSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761
1-[3-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119492518
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
2-(2-chlorophenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390712
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119398073
2-(4-chloro-2-cyclohexylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 78889023
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 115966082
2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethoxy]benzamide
CID 107224218
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 81196889
1-(3-hydroxypiperidin-1-yl)-2-quinolin-4-yloxyethanone
CID 141217878

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 107224280) is 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is XPTILOFFOFBBIT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14Cl3NO3/c14-9-4-11(16)12(5-10(9)15)20-7-13(19)17-3-1-2-8(18)6-17/h4-5,8,18H,1-3,6-7H2/t8-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 338.62 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 107224280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).