diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate

C21H22FNO6 — CID 8740613

IUPACdiethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(O[C@@H](C)C(=O)Nc2cccc(F)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C21H22FNO6/c1-4-27-20(25)14-9-15(21(26)28-5-2)11-18(10-14)29-13(3)19(24)23-17-8-6-7-16(22)12-17/h6-13H,4-5H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyGPUVZSSXOFYTNB-ZDUSSCGKSA-N
MW403.41 g/mol
LogP3.59
Rot. Bonds8

About diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate

diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate (PubChem CID 8740613) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
PubChem CID8740613
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Namediethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(O[C@@H](C)C(=O)Nc2cccc(F)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C21H22FNO6/c1-4-27-20(25)14-9-15(21(26)28-5-2)11-18(10-14)29-13(3)19(24)23-17-8-6-7-16(22)12-17/h6-13H,4-5H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyGPUVZSSXOFYTNB-ZDUSSCGKSA-N
XLogP3.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294
1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 46624471
N-(3-fluorophenyl)-2-(4-methylphenoxy)propanamide
CID 18076804
ethyl 3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890406
N-(3-fluorophenyl)-2-[3-(hydroxymethyl)phenoxy]propanamide
CID 110884938
2-(4-chlorophenoxy)-N-(3-fluorophenyl)propanamide
CID 21173814
2-(4-chloro-3-methylphenoxy)-N-(3-fluorophenyl)propanamide
CID 53265982
ethyl 3-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7695121
N-(3-fluorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133161949
ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8538255
N-(3-bromophenyl)-2-(3-fluorophenoxy)propanamide
CID 47119298
methyl N-[3-[2-(3-fluorophenoxy)propanoylamino]phenyl]carbamate
CID 87025785

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate (CID 8740613) is diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate is CCOC(=O)c1cc(O[C@@H](C)C(=O)Nc2cccc(F)c2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
The InChIKey is GPUVZSSXOFYTNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-4-27-20(25)14-9-15(21(26)28-5-2)11-18(10-14)29-13(3)19(24)23-17-8-6-7-16(22)12-17/h6-13H,4-5H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate?
diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate has a molecular weight of 403.41 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 8740613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).