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

C12H19F3N2O4 — CID 115293059

IUPAC4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c1-2-5-17(8-12(13,14)15)10(20)16-11(9(18)19)3-6-21-7-4-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyWUCKSLFXBPFLIP-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.60
Rot. Bonds5

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

4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 115293059) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
PubChem CID115293059
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H19F3N2O4/c1-2-5-17(8-12(13,14)15)10(20)16-11(9(18)19)3-6-21-7-4-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyWUCKSLFXBPFLIP-UHFFFAOYSA-N
XLogP1.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (CID 115293059) is 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is CCCN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is WUCKSLFXBPFLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-2-5-17(8-12(13,14)15)10(20)16-11(9(18)19)3-6-21-7-4-11/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).