ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate

C13H17F2NO4 — CID 60788246

IUPACethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
SMILESCCOC(=O)C(NC)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H17F2NO4/c1-4-19-12(17)11(16-2)8-5-6-9(18-3)10(7-8)20-13(14)15/h5-7,11,13,16H,4H2,1-3H3
InChIKeyBTLIJPCCSIWOLC-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.12
Rot. Bonds7

About ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate

ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate (PubChem CID 60788246) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
PubChem CID60788246
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
SMILESCCOC(=O)C(NC)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H17F2NO4/c1-4-19-12(17)11(16-2)8-5-6-9(18-3)10(7-8)20-13(14)15/h5-7,11,13,16H,4H2,1-3H3
InChIKeyBTLIJPCCSIWOLC-UHFFFAOYSA-N
XLogP2.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-ethyl-4-methoxyphenyl)-2-(methylamino)acetate
CID 116961319
ethyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61023762
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)ethanol
CID 61055320
2-acetamido-2-[3-(difluoromethoxy)-4-methoxyphenyl]acetic acid
CID 63702399
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
methyl 2-(3-ethyl-4-methoxyphenyl)-2-(methylamino)acetate
CID 116856998
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
CID 62399237
ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
CID 43148359
(2S)-2-amino-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethanol
CID 66514880
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate?
The IUPAC name of ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate (CID 60788246) is ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate is CCOC(=O)C(NC)c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate?
The InChIKey is BTLIJPCCSIWOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-4-19-12(17)11(16-2)8-5-6-9(18-3)10(7-8)20-13(14)15/h5-7,11,13,16H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate?
ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate has a molecular weight of 289.28 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate is sourced from PubChem (CID 60788246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).