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

C12H17F3N2O4 — CID 115293058

IUPAC4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)7-17(8-1-2-8)10(20)16-11(9(18)19)3-5-21-6-4-11/h8H,1-7H2,(H,16,20)(H,18,19)
InChIKeyXBQNYGPABNEMEC-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.36
Rot. Bonds4

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

4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 115293058) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
PubChem CID115293058
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)7-17(8-1-2-8)10(20)16-11(9(18)19)3-5-21-6-4-11/h8H,1-7H2,(H,16,20)(H,18,19)
InChIKeyXBQNYGPABNEMEC-UHFFFAOYSA-N
XLogP1.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid (CID 115293058) is 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is XBQNYGPABNEMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)7-17(8-1-2-8)10(20)16-11(9(18)19)3-5-21-6-4-11/h8H,1-7H2,(H,16,20)(H,18,19).
What are the key properties of 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid?
4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).