[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate

C18H17FN2O6 — CID 8661210

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)Cc1ccccc1F
InChIInChI=1S/C18H17FN2O6/c1-11(27-17(22)9-12-5-3-4-6-14(12)19)18(23)20-15-10-13(21(24)25)7-8-16(15)26-2/h3-8,10-11H,9H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyIBUCMKADUXTBST-LLVKDONJSA-N
MW376.34 g/mol
LogP2.86
Rot. Bonds7

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate (PubChem CID 8661210) has the molecular formula C18H17FN2O6 and a molecular weight of 376.34 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
PubChem CID8661210
Molecular FormulaC18H17FN2O6
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)Cc1ccccc1F
InChIInChI=1S/C18H17FN2O6/c1-11(27-17(22)9-12-5-3-4-6-14(12)19)18(23)20-15-10-13(21(24)25)7-8-16(15)26-2/h3-8,10-11H,9H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyIBUCMKADUXTBST-LLVKDONJSA-N
XLogP2.86
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,2,2-trifluoroethylamino)acetate
CID 52523891
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 2593684
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782860
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 5049281
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635201

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate (CID 8661210) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)Cc1ccccc1F.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate?
The InChIKey is IBUCMKADUXTBST-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17FN2O6/c1-11(27-17(22)9-12-5-3-4-6-14(12)19)18(23)20-15-10-13(21(24)25)7-8-16(15)26-2/h3-8,10-11H,9H2,1-2H3,(H,20,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate has a molecular weight of 376.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 8661210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).