[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate

C15H15IN2O4 — CID 46644211

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
SMILESCCC(OC(=O)c1cccc(I)c1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C15H15IN2O4/c1-3-12(14(19)17-13-7-9(2)22-18-13)21-15(20)10-5-4-6-11(16)8-10/h4-8,12H,3H2,1-2H3,(H,17,18,19)
InChIKeyWJCKDMXCAHIRGH-UHFFFAOYSA-N
MW414.20 g/mol
LogP3.16
Rot. Bonds5

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate (PubChem CID 46644211) has the molecular formula C15H15IN2O4 and a molecular weight of 414.20 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
PubChem CID46644211
Molecular FormulaC15H15IN2O4
Molecular Weight414.20 g/mol
Exact Mass414.01
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
SMILESCCC(OC(=O)c1cccc(I)c1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C15H15IN2O4/c1-3-12(14(19)17-13-7-9(2)22-18-13)21-15(20)10-5-4-6-11(16)8-10/h4-8,12H,3H2,1-2H3,(H,17,18,19)
InChIKeyWJCKDMXCAHIRGH-UHFFFAOYSA-N
XLogP3.16
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 46645593
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46644356
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 5-bromopyridine-3-carboxylate
CID 17397365
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(phenoxymethyl)benzoate
CID 24527017
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(methylamino)benzoate
CID 16572251
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 40938457
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101209
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(difluoromethoxy)benzoate
CID 18100896
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18170123

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate (CID 46644211) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate is CCC(OC(=O)c1cccc(I)c1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate?
The InChIKey is WJCKDMXCAHIRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O4/c1-3-12(14(19)17-13-7-9(2)22-18-13)21-15(20)10-5-4-6-11(16)8-10/h4-8,12H,3H2,1-2H3,(H,17,18,19).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate has a molecular weight of 414.20 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate is sourced from PubChem (CID 46644211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).