4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid

C11H17F3N2O4 — CID 115440382

IUPAC4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O4/c1-16(7-11(12,13)14)9(19)15-6-10(8(17)18)2-4-20-5-3-10/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyRAQVJFLQJWTBSO-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.07
Rot. Bonds4

About 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440382) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115440382
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O4/c1-16(7-11(12,13)14)9(19)15-6-10(8(17)18)2-4-20-5-3-10/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyRAQVJFLQJWTBSO-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid (CID 115440382) is 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid is CN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is RAQVJFLQJWTBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-16(7-11(12,13)14)9(19)15-6-10(8(17)18)2-4-20-5-3-10/h2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).