[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate

C14H13N3O6 — CID 17483961

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C14H13N3O6/c1-8-6-12(16-23-8)15-13(18)9(2)22-14(19)10-4-3-5-11(7-10)17(20)21/h3-7,9H,1-2H3,(H,15,16,18)
InChIKeyRNLDHGWSIBOFCB-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.08
Rot. Bonds5

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 17483961) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID17483961
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C14H13N3O6/c1-8-6-12(16-23-8)15-13(18)9(2)22-14(19)10-4-3-5-11(7-10)17(20)21/h3-7,9H,1-2H3,(H,15,16,18)
InChIKeyRNLDHGWSIBOFCB-UHFFFAOYSA-N
XLogP2.08
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 46619922
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 41323383
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26012031
bis[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 27380722
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959161
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 41013626
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 55422457
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483020

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate (CID 17483961) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate is Cc1cc(NC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is RNLDHGWSIBOFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-8-6-12(16-23-8)15-13(18)9(2)22-14(19)10-4-3-5-11(7-10)17(20)21/h3-7,9H,1-2H3,(H,15,16,18).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 319.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 17483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).