2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C7H7F3N4O4 — CID 79798144

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1nonc1N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3N4O4/c1-6(5(16)17,7(8,9)10)12-4(15)2-3(11)14-18-13-2/h1H3,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyQUESVKIKXWQUOL-UHFFFAOYSA-N
MW268.15 g/mol
LogP-0.21
Rot. Bonds3

About 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798144) has the molecular formula C7H7F3N4O4 and a molecular weight of 268.15 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798144
Molecular FormulaC7H7F3N4O4
Molecular Weight268.15 g/mol
Exact Mass268.04
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1nonc1N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3N4O4/c1-6(5(16)17,7(8,9)10)12-4(15)2-3(11)14-18-13-2/h1H3,(H2,11,14)(H,12,15)(H,16,17)
InChIKeyQUESVKIKXWQUOL-UHFFFAOYSA-N
XLogP-0.21
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 55124071
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CID 62686002
CID 62686002
CID 62686552
CID 62686552
CID 62686746
CID 62686746
CID 62687089
CID 62687089
CID 62687453
CID 62687453
CID 62687460
CID 62687460
CID 62687769
CID 62687769
CID 62687827
CID 62687827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798144) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1nonc1N)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QUESVKIKXWQUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O4/c1-6(5(16)17,7(8,9)10)12-4(15)2-3(11)14-18-13-2/h1H3,(H2,11,14)(H,12,15)(H,16,17).
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 268.15 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).