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

C14H13N3O7 — CID 16961857

IUPAC[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(C)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O7/c1-8-5-13(24-16-8)15-12(18)7-23-14(19)9-3-4-11(22-2)10(6-9)17(20)21/h3-6H,7H2,1-2H3,(H,15,18)
InChIKeyADVLTDAWDHYYEG-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.70
Rot. Bonds6

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

[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 16961857) has the molecular formula C14H13N3O7 and a molecular weight of 335.27 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID16961857
Molecular FormulaC14H13N3O7
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(C)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O7/c1-8-5-13(24-16-8)15-12(18)7-23-14(19)9-3-4-11(22-2)10(6-9)17(20)21/h3-6H,7H2,1-2H3,(H,15,18)
InChIKeyADVLTDAWDHYYEG-UHFFFAOYSA-N
XLogP1.70
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
N-(3-methyl-1,2-oxazol-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]acetamide
CID 99841855
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 18157675
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 18128877
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562569
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708447
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 16961857) is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)Nc2cc(C)no2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is ADVLTDAWDHYYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7/c1-8-5-13(24-16-8)15-12(18)7-23-14(19)9-3-4-11(22-2)10(6-9)17(20)21/h3-6H,7H2,1-2H3,(H,15,18).
What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 335.27 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 16961857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).