3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C18H15FN2O7 — CID 7778762

IUPAC3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O7/c1-10(16(22)20-15-6-4-3-5-14(15)19)28-18(24)12-7-11(17(23)27-2)8-13(9-12)21(25)26/h3-10H,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyWFEOGCIIYFJSJH-SNVBAGLBSA-N
MW390.32 g/mol
LogP2.70
Rot. Bonds6

About 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 7778762) has the molecular formula C18H15FN2O7 and a molecular weight of 390.32 g/mol. Its IUPAC name is 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID7778762
Molecular FormulaC18H15FN2O7
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Name3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O7/c1-10(16(22)20-15-6-4-3-5-14(15)19)28-18(24)12-7-11(17(23)27-2)8-13(9-12)21(25)26/h3-10H,1-2H3,(H,20,22)/t10-/m1/s1
InChIKeyWFEOGCIIYFJSJH-SNVBAGLBSA-N
XLogP2.70
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.70
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-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102963
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 2649894
3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 55421314
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
(2R)-2-(2-fluoro-4-nitrophenoxy)-N-(2-fluorophenyl)propanamide
CID 94535804
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 7778762) is 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is WFEOGCIIYFJSJH-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15FN2O7/c1-10(16(22)20-15-6-4-3-5-14(15)19)28-18(24)12-7-11(17(23)27-2)8-13(9-12)21(25)26/h3-10H,1-2H3,(H,20,22)/t10-/m1/s1.
What are the key properties of 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 390.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 7778762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).