[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C17H19N3O7 — CID 24688051

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C17H19N3O7/c1-5-12-15(9(2)27-19-12)17(22)26-10(3)16(21)18-13-8-11(20(23)24)6-7-14(13)25-4/h6-8,10H,5H2,1-4H3,(H,18,21)
InChIKeyVPJWJKAXPLNONN-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.65
Rot. Bonds7

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 24688051) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID24688051
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C17H19N3O7/c1-5-12-15(9(2)27-19-12)17(22)26-10(3)16(21)18-13-8-11(20(23)24)6-7-14(13)25-4/h6-8,10H,5H2,1-4H3,(H,18,21)
InChIKeyVPJWJKAXPLNONN-UHFFFAOYSA-N
XLogP2.65
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.65
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-(3-Methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681597
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4032784
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 4790440
[2-(3-Methylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660567
[1-(1,3-Benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16305627
[2-(4-Methoxyanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 5243996
[2-(3-Chloro-4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550177
Ethyl 5-(4-methoxyanilino)-3-methyl-1,2-oxazole-4-carboxylate
CID 44522768
2-(2-Methoxybenzamido)-2-oxoethyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 24856168
[2-(2-Ethoxycarbonylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660608
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9502443
[1-[(4-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16287227

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 24688051) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is VPJWJKAXPLNONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-5-12-15(9(2)27-19-12)17(22)26-10(3)16(21)18-13-8-11(20(23)24)6-7-14(13)25-4/h6-8,10H,5H2,1-4H3,(H,18,21).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 24688051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).