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

C8H10F3NO4 — CID 83851059

IUPAC2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid
SMILESO=C(O)C1COC(=O)N(CCC(F)(F)F)C1
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)1-2-12-3-5(6(13)14)4-16-7(12)15/h5H,1-4H2,(H,13,14)
InChIKeyLOWIYANFNRETOY-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.09
Rot. Bonds3

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

2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid (PubChem CID 83851059) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid
PubChem CID83851059
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid
SMILESO=C(O)C1COC(=O)N(CCC(F)(F)F)C1
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)1-2-12-3-5(6(13)14)4-16-7(12)15/h5H,1-4H2,(H,13,14)
InChIKeyLOWIYANFNRETOY-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,2,2-Trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid
CID 61171569
2-Methyl-3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61599242
3-[Ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827763
2-Oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid
CID 83850099
2-[(4-Ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 107877170
2-Methyl-3-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 62670090
3-Methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755
3-Ethyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83846284
3-Cyclopropyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83846946
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
3-(5-Methyl-2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 84033792

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid (CID 83851059) is 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid is O=C(O)C1COC(=O)N(CCC(F)(F)F)C1.
What is the InChIKey of 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid?
The InChIKey is LOWIYANFNRETOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4/c9-8(10,11)1-2-12-3-5(6(13)14)4-16-7(12)15/h5H,1-4H2,(H,13,14).
What are the key properties of 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid?
2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid has a molecular weight of 241.16 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 83851059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).