2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone

C14H17Cl2NO3 — CID 124741603

IUPAC2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CO[C@H](CO)CN1C(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-9-8-20-11(7-18)6-17(9)13(19)5-10-3-2-4-12(15)14(10)16/h2-4,9,11,18H,5-8H2,1H3/t9-,11+/m1/s1
InChIKeyWSEHBDSOURSJKJ-KOLCDFICSA-N
MW318.20 g/mol
LogP2.14
Rot. Bonds3

About 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone

2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone (PubChem CID 124741603) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
PubChem CID124741603
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CO[C@H](CO)CN1C(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-9-8-20-11(7-18)6-17(9)13(19)5-10-3-2-4-12(15)14(10)16/h2-4,9,11,18H,5-8H2,1H3/t9-,11+/m1/s1
InChIKeyWSEHBDSOURSJKJ-KOLCDFICSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The IUPAC name of 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone (CID 124741603) is 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone is C[C@@H]1CO[C@H](CO)CN1C(=O)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
The InChIKey is WSEHBDSOURSJKJ-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-9-8-20-11(7-18)6-17(9)13(19)5-10-3-2-4-12(15)14(10)16/h2-4,9,11,18H,5-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone?
2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone has a molecular weight of 318.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-1-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 124741603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).