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

C15H14FN3O6 — CID 7549917

IUPAC[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14FN3O6/c1-7-13(8(2)25-18-7)15(21)24-9(3)14(20)17-10-4-5-11(16)12(6-10)19(22)23/h4-6,9H,1-3H3,(H,17,20)/t9-/m1/s1
InChIKeyIPVBSFGHURUWOD-SECBINFHSA-N
MW351.29 g/mol
LogP2.52
Rot. Bonds5

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

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7549917) has the molecular formula C15H14FN3O6 and a molecular weight of 351.29 g/mol. Its IUPAC name is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7549917
Molecular FormulaC15H14FN3O6
Molecular Weight351.29 g/mol
Exact Mass351.09
IUPAC Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14FN3O6/c1-7-13(8(2)25-18-7)15(21)24-9(3)14(20)17-10-4-5-11(16)12(6-10)19(22)23/h4-6,9H,1-3H3,(H,17,20)/t9-/m1/s1
InChIKeyIPVBSFGHURUWOD-SECBINFHSA-N
XLogP2.52
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.52
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'}

Analyze [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273655
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549942
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954703
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284571

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7549917) is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is IPVBSFGHURUWOD-SECBINFHSA-N. The full InChI is InChI=1S/C15H14FN3O6/c1-7-13(8(2)25-18-7)15(21)24-9(3)14(20)17-10-4-5-11(16)12(6-10)19(22)23/h4-6,9H,1-3H3,(H,17,20)/t9-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 351.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7549917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).