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

C15H15N3O6 — CID 7549942

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-8-13(9(2)24-17-8)15(20)23-10(3)14(19)16-11-6-4-5-7-12(11)18(21)22/h4-7,10H,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyMJFVFHUBCYLGEB-JTQLQIEISA-N
MW333.30 g/mol
LogP2.38
Rot. Bonds5

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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7549942) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7549942
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-8-13(9(2)24-17-8)15(20)23-10(3)14(19)16-11-6-4-5-7-12(11)18(21)22/h4-7,10H,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyMJFVFHUBCYLGEB-JTQLQIEISA-N
XLogP2.38
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.38
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

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273777
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3630561
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954721
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278704
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284581

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7549942) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is MJFVFHUBCYLGEB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O6/c1-8-13(9(2)24-17-8)15(20)23-10(3)14(19)16-11-6-4-5-7-12(11)18(21)22/h4-7,10H,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 333.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7549942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).