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

C11H17F3N2O5 — CID 107481880

IUPAC4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H17F3N2O5/c12-11(13,14)7-16(3-4-17)9(20)15-10(8(18)19)1-5-21-6-2-10/h17H,1-7H2,(H,15,20)(H,18,19)
InChIKeyJWVUFYZKUJCSOO-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.19
Rot. Bonds5

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

4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 107481880) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
PubChem CID107481880
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H17F3N2O5/c12-11(13,14)7-16(3-4-17)9(20)15-10(8(18)19)1-5-21-6-2-10/h17H,1-7H2,(H,15,20)(H,18,19)
InChIKeyJWVUFYZKUJCSOO-UHFFFAOYSA-N
XLogP0.19
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (CID 107481880) is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)N(CCO)CC(F)(F)F.
What is the InChIKey of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is JWVUFYZKUJCSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c12-11(13,14)7-16(3-4-17)9(20)15-10(8(18)19)1-5-21-6-2-10/h17H,1-7H2,(H,15,20)(H,18,19).
What are the key properties of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 314.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 107481880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).