4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid

C10H15F3N2O4 — CID 115440293

IUPAC4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)6-15-8(18)14-5-9(7(16)17)1-3-19-4-2-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyUJRDVVJZYNMRPJ-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.73
Rot. Bonds4

About 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440293) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440293
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)6-15-8(18)14-5-9(7(16)17)1-3-19-4-2-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyUJRDVVJZYNMRPJ-UHFFFAOYSA-N
XLogP0.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
CID 115438425
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440501
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113327941
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440478
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440293) is 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid is O=C(NCC(F)(F)F)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is UJRDVVJZYNMRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c11-10(12,13)6-15-8(18)14-5-9(7(16)17)1-3-19-4-2-9/h1-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 284.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).