(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one

C16H21F2NO3 — CID 97250606

IUPAC(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
SMILESC[C@H](CC(=O)N1C[C@H](CO)OC[C@H]1C)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO3/c1-10(14-4-3-12(17)6-15(14)18)5-16(21)19-7-13(8-20)22-9-11(19)2/h3-4,6,10-11,13,20H,5,7-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeySZQDTBOUOKUBED-NQBHXWOUSA-N
MW313.34 g/mol
LogP2.07
Rot. Bonds4

About (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one

(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one (PubChem CID 97250606) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
PubChem CID97250606
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
SMILESC[C@H](CC(=O)N1C[C@H](CO)OC[C@H]1C)c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO3/c1-10(14-4-3-12(17)6-15(14)18)5-16(21)19-7-13(8-20)22-9-11(19)2/h3-4,6,10-11,13,20H,5,7-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeySZQDTBOUOKUBED-NQBHXWOUSA-N
XLogP2.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The IUPAC name of (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one (CID 97250606) is (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The canonical SMILES for (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one is C[C@H](CC(=O)N1C[C@H](CO)OC[C@H]1C)c1ccc(F)cc1F.
What is the InChIKey of (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The InChIKey is SZQDTBOUOKUBED-NQBHXWOUSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(14-4-3-12(17)6-15(14)18)5-16(21)19-7-13(8-20)22-9-11(19)2/h3-4,6,10-11,13,20H,5,7-9H2,1-2H3/t10-,11-,13-/m1/s1.
What are the key properties of (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one has a molecular weight of 313.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one is sourced from PubChem (CID 97250606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).