3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid

C13H13F2NO4 — CID 57029562

IUPAC3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid
SMILESCC1(C)OCC(=O)N(C(=O)O)C1c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-13(2)11(7-3-4-8(14)9(15)5-7)16(12(18)19)10(17)6-20-13/h3-5,11H,6H2,1-2H3,(H,18,19)
InChIKeyRYUMLRAQMSGXNG-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.32
Rot. Bonds1

About 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid

3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid (PubChem CID 57029562) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid
PubChem CID57029562
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid
SMILESCC1(C)OCC(=O)N(C(=O)O)C1c1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-13(2)11(7-3-4-8(14)9(15)5-7)16(12(18)19)10(17)6-20-13/h3-5,11H,6H2,1-2H3,(H,18,19)
InChIKeyRYUMLRAQMSGXNG-UHFFFAOYSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-5-(3-fluoro-phenyl)-morpholin-3-one
CID 58200295
(5S)-N-tert-Butyloxycarbonyl-3,4,5,6-tetrahydro-5-phenyl-4(H)-1,4-oxazin-2-one
CID 10945746
(2S)-1-(Trifluoroacetyl)-2beta-phenyl-3alpha-acetoxypiperidine
CID 12035421
[(2R,3R)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl] acetate
CID 135015896
tert-butyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 11289426
3-(3,4-Difluorophenyl)-5-oxomorpholine-4-carboxylic acid
CID 15550632
4-(3,4-Difluorophenyl)-5-methyl-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 18476144
5-(3,4-Difluoro-phenyl)-morpholin-3-one
CID 18623221
(+/-)-2,2-Dimethyl-3-(3,4-difluorophenyl)-5-oxo-morpholine
CID 18623225
3-Acetyl-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 20723006
Tert-butyl 4-[1-(4-fluorophenyl)-2-propanoyloxyethyl]piperazine-1-carboxylate
CID 53692315
4-(Tert-butyloxycarbonyl)-1-[1-(4-fluorophenyl)-2-methoxyethyl]piperazine
CID 54110028

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid (CID 57029562) is 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid is CC1(C)OCC(=O)N(C(=O)O)C1c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid?
The InChIKey is RYUMLRAQMSGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-13(2)11(7-3-4-8(14)9(15)5-7)16(12(18)19)10(17)6-20-13/h3-5,11H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid?
3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2,2-dimethyl-5-oxomorpholine-4-carboxylic acid is sourced from PubChem (CID 57029562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).