3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid

C12H10F3NO4 — CID 64890377

IUPAC3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3NO4/c13-7-3-6(4-8(14)9(7)15)10(17)16-12(11(18)19)1-2-20-5-12/h3-4H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyOUYDETCHZVPQBS-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.08
Rot. Bonds3

About 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid

3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 64890377) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID64890377
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3NO4/c13-7-3-6(4-8(14)9(7)15)10(17)16-12(11(18)19)1-2-20-5-12/h3-4H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyOUYDETCHZVPQBS-UHFFFAOYSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105
3-[(4-fluoro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 113352905
3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
3-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxylic acid
CID 64890394
3-[(5-fluoropyridine-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 104638297
4-[(3-fluoro-4-methoxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291543

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid (CID 64890377) is 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCOC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is OUYDETCHZVPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-7-3-6(4-8(14)9(7)15)10(17)16-12(11(18)19)1-2-20-5-12/h3-4H,1-2,5H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid?
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64890377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).