[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate

C16H17N3O6 — CID 7603828

IUPAC[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C16H17N3O6/c1-16(2,3)12-8-14(25-18-12)17-13(20)9-24-15(21)10-4-6-11(7-5-10)19(22)23/h4-8H,9H2,1-3H3,(H,17,20)
InChIKeyRLKOXACVVITRSF-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.68
Rot. Bonds5

About [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 7603828) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID7603828
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C16H17N3O6/c1-16(2,3)12-8-14(25-18-12)17-13(20)9-24-15(21)10-4-6-11(7-5-10)19(22)23/h4-8H,9H2,1-3H3,(H,17,20)
InChIKeyRLKOXACVVITRSF-UHFFFAOYSA-N
XLogP2.68
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.68
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

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7603982
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7593844
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 18776428
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7630533
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
CID 7834994
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 9485670
ethyl 4-[(3-tert-butyl-1,2-oxazol-5-yl)sulfamoyl]benzoate
CID 2121635
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 31011870
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18123020
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate (CID 7603828) is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)on1.
What is the InChIKey of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is RLKOXACVVITRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-16(2,3)12-8-14(25-18-12)17-13(20)9-24-15(21)10-4-6-11(7-5-10)19(22)23/h4-8H,9H2,1-3H3,(H,17,20).
What are the key properties of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate?
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 347.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 7603828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).