tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate

C16H22FNO5 — CID 69220601

IUPACtert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
SMILESCCOC(=O)COc1ccc(NCC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FNO5/c1-5-21-15(20)10-22-13-7-6-11(8-12(13)17)18-9-14(19)23-16(2,3)4/h6-8,18H,5,9-10H2,1-4H3
InChIKeyZGONDTBMFOJRBA-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.52
Rot. Bonds7

About tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate

tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate (PubChem CID 69220601) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
PubChem CID69220601
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Nametert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
SMILESCCOC(=O)COc1ccc(NCC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FNO5/c1-5-21-15(20)10-22-13-7-6-11(8-12(13)17)18-9-14(19)23-16(2,3)4/h6-8,18H,5,9-10H2,1-4H3
InChIKeyZGONDTBMFOJRBA-UHFFFAOYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate
CID 91331019
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
methyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115232665
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
tert-butyl 2-[(6-methyl-3-pyridinyl)amino]acetate
CID 148647674
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate?
The IUPAC name of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate (CID 69220601) is tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate is CCOC(=O)COc1ccc(NCC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate?
The InChIKey is ZGONDTBMFOJRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-5-21-15(20)10-22-13-7-6-11(8-12(13)17)18-9-14(19)23-16(2,3)4/h6-8,18H,5,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate?
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate has a molecular weight of 327.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate is sourced from PubChem (CID 69220601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).