2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid

C7H8F3NO4 — CID 83850099

IUPAC2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid
SMILESO=C(O)C1COC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)3-11-1-4(5(12)13)2-15-6(11)14/h4H,1-3H2,(H,12,13)
InChIKeyXMCJHSZEWXEOOS-UHFFFAOYSA-N
MW227.14 g/mol
LogP0.70
Rot. Bonds2

About 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid

2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid (PubChem CID 83850099) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid
PubChem CID83850099
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Name2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid
SMILESO=C(O)C1COC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)3-11-1-4(5(12)13)2-15-6(11)14/h4H,1-3H2,(H,12,13)
InChIKeyXMCJHSZEWXEOOS-UHFFFAOYSA-N
XLogP0.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[Ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827763
2-Oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid
CID 83851059
3-Methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755
3-Ethyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83846284
2-Oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid
CID 83847070
3-(2-Methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83848062
2-Oxo-3-propyl-1,3-oxazinane-5-carboxylic acid
CID 117010248
3-Butyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010250
3-Butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010251
3-(3-Methoxypropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010254
3-Tert-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010259

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid (CID 83850099) is 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid is O=C(O)C1COC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid?
The InChIKey is XMCJHSZEWXEOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO4/c8-7(9,10)3-11-1-4(5(12)13)2-15-6(11)14/h4H,1-3H2,(H,12,13).
What are the key properties of 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid?
2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid has a molecular weight of 227.14 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 83850099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).