5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C9H12F2N2O5 — CID 114128896

IUPAC5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCOCC(F)F)C1
InChIInChI=1S/C9H12F2N2O5/c10-7(11)4-17-2-1-12-8(14)6-3-5(9(15)16)13-18-6/h6-7H,1-4H2,(H,12,14)(H,15,16)
InChIKeyPPIIKWAROYMDJC-UHFFFAOYSA-N
MW266.20 g/mol
LogP-0.39
Rot. Bonds7

About 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 114128896) has the molecular formula C9H12F2N2O5 and a molecular weight of 266.20 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID114128896
Molecular FormulaC9H12F2N2O5
Molecular Weight266.20 g/mol
Exact Mass266.07
IUPAC Name5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCCOCC(F)F)C1
InChIInChI=1S/C9H12F2N2O5/c10-7(11)4-17-2-1-12-8(14)6-3-5(9(15)16)13-18-6/h6-7H,1-4H2,(H,12,14)(H,15,16)
InChIKeyPPIIKWAROYMDJC-UHFFFAOYSA-N
XLogP-0.39
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 114128896) is 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)NCCOCC(F)F)C1.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is PPIIKWAROYMDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O5/c10-7(11)4-17-2-1-12-8(14)6-3-5(9(15)16)13-18-6/h6-7H,1-4H2,(H,12,14)(H,15,16).
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 266.20 g/mol, XLogP of -0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 114128896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).