4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid

C11H18F2N2O4 — CID 115408050

IUPAC4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)NCC(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H18F2N2O4/c1-2-3-15(11(18)14-4-9(12)13)8-6-19-5-7(8)10(16)17/h7-9H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyCRJLJCYUXWAUGX-UHFFFAOYSA-N
MW280.27 g/mol
LogP0.77
Rot. Bonds6

About 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid

4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid (PubChem CID 115408050) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid
PubChem CID115408050
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)NCC(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H18F2N2O4/c1-2-3-15(11(18)14-4-9(12)13)8-6-19-5-7(8)10(16)17/h7-9H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyCRJLJCYUXWAUGX-UHFFFAOYSA-N
XLogP0.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid (CID 115408050) is 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid is CCCN(C(=O)NCC(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid?
The InChIKey is CRJLJCYUXWAUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c1-2-3-15(11(18)14-4-9(12)13)8-6-19-5-7(8)10(16)17/h7-9H,2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid?
4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethylcarbamoyl(propyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 115408050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).