4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid

C16H17F2NO6 — CID 21187678

IUPAC4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(=O)OC(COC2CCCCO2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2NO6/c17-10-5-4-9(7-11(10)18)14-12(25-16(22)19(14)15(20)21)8-24-13-3-1-2-6-23-13/h4-5,7,12-14H,1-3,6,8H2,(H,20,21)
InChIKeyOZGAWYPGFJZKKF-UHFFFAOYSA-N
MW357.31 g/mol
LogP3.05
Rot. Bonds4

About 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid

4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 21187678) has the molecular formula C16H17F2NO6 and a molecular weight of 357.31 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID21187678
Molecular FormulaC16H17F2NO6
Molecular Weight357.31 g/mol
Exact Mass357.10
IUPAC Name4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(=O)OC(COC2CCCCO2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2NO6/c17-10-5-4-9(7-11(10)18)14-12(25-16(22)19(14)15(20)21)8-24-13-3-1-2-6-23-13/h4-5,7,12-14H,1-3,6,8H2,(H,20,21)
InChIKeyOZGAWYPGFJZKKF-UHFFFAOYSA-N
XLogP3.05
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid (CID 21187678) is 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid is O=C(O)N1C(=O)OC(COC2CCCCO2)C1c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is OZGAWYPGFJZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO6/c17-10-5-4-9(7-11(10)18)14-12(25-16(22)19(14)15(20)21)8-24-13-3-1-2-6-23-13/h4-5,7,12-14H,1-3,6,8H2,(H,20,21).
What are the key properties of 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid?
4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 357.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 21187678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).