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

C16H17N3O7 — CID 3630561

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1c(C)noc1C
InChIInChI=1S/C16H17N3O7/c1-8-14(9(2)26-18-8)16(21)25-10(3)15(20)17-12-7-11(19(22)23)5-6-13(12)24-4/h5-7,10H,1-4H3,(H,17,20)
InChIKeyIKQSZPDTRCJRDD-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.39
Rot. Bonds6

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

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3630561) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID3630561
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1c(C)noc1C
InChIInChI=1S/C16H17N3O7/c1-8-14(9(2)26-18-8)16(21)25-10(3)15(20)17-12-7-11(19(22)23)5-6-13(12)24-4/h5-7,10H,1-4H3,(H,17,20)
InChIKeyIKQSZPDTRCJRDD-UHFFFAOYSA-N
XLogP2.39
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.39
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

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681478
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510728
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954464
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549942
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8814101
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 16797287

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3630561) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1c(C)noc1C.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is IKQSZPDTRCJRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-8-14(9(2)26-18-8)16(21)25-10(3)15(20)17-12-7-11(19(22)23)5-6-13(12)24-4/h5-7,10H,1-4H3,(H,17,20).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 363.33 g/mol, XLogP of 2.39, 6 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] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3630561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).