[2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate

C12H8F3N3O5 — CID 89388098

IUPAC[2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2oc(=O)n(CC(=O)OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H8F3N3O5/c13-12(14,15)10(20)23-8(19)4-18-6-3-5(9(16)17)1-2-7(6)22-11(18)21/h1-3H,4H2,(H3,16,17)
InChIKeyXOBXBCWWDAYWPZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.51
Rot. Bonds3

About [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate

[2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 89388098) has the molecular formula C12H8F3N3O5 and a molecular weight of 331.21 g/mol. Its IUPAC name is [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID89388098
Molecular FormulaC12H8F3N3O5
Molecular Weight331.21 g/mol
Exact Mass331.04
IUPAC Name[2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2oc(=O)n(CC(=O)OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H8F3N3O5/c13-12(14,15)10(20)23-8(19)4-18-6-3-5(9(16)17)1-2-7(6)22-11(18)21/h1-3H,4H2,(H3,16,17)
InChIKeyXOBXBCWWDAYWPZ-UHFFFAOYSA-N
XLogP0.51
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride
CID 86675984
ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
CID 159826725
2-[2-oxo-5-(piperazine-1-carbonyl)-1,3-benzoxazol-3-yl]acetamide
CID 82062931
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate
CID 57088981
(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate
CID 89048960
(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
CID 90018606
3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 82357232
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 24521349
2-oxo-3-(3-phenylpropyl)-1,3-benzoxazole-5-carboxylic acid
CID 82062913
methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate
CID 46786351

Frequently Asked Questions

What is the IUPAC name of [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate (CID 89388098) is [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc2oc(=O)n(CC(=O)OC(=O)C(F)(F)F)c2c1.
What is the InChIKey of [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is XOBXBCWWDAYWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O5/c13-12(14,15)10(20)23-8(19)4-18-6-3-5(9(16)17)1-2-7(6)22-11(18)21/h1-3H,4H2,(H3,16,17).
What are the key properties of [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 331.21 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89388098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).