ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate

C11H13F2NO2 — CID 51888823

IUPACethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
SMILESCCOC(=O)[C@@H](NC)c1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2/c1-3-16-11(15)10(14-2)7-4-5-8(12)9(13)6-7/h4-6,10,14H,3H2,1-2H3/t10-/m0/s1
InChIKeyZNYXWOSHPBXYSF-JTQLQIEISA-N
MW229.23 g/mol
LogP1.79
Rot. Bonds4

About ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate

ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate (PubChem CID 51888823) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
PubChem CID51888823
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Nameethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
SMILESCCOC(=O)[C@@H](NC)c1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2/c1-3-16-11(15)10(14-2)7-4-5-8(12)9(13)6-7/h4-6,10,14H,3H2,1-2H3/t10-/m0/s1
InChIKeyZNYXWOSHPBXYSF-JTQLQIEISA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
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ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
ethyl 2-(3,5-dichlorophenyl)-2-(methylamino)acetate
CID 60787061
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 2-(3-ethyl-4-methoxyphenyl)-2-(methylamino)acetate
CID 116961319
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
CID 60788246
ethyl 2-(methylamino)-2-(6-methyl-3-pyridinyl)acetate
CID 104822502
methyl 2-(4-bromo-3-fluorophenyl)-2-(methylamino)acetate
CID 81437181
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl 2-(methylamino)-2-(3-propan-2-yloxyphenyl)acetate
CID 61212076

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate?
The IUPAC name of ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate (CID 51888823) is ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate.
What is the SMILES notation for ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate?
The canonical SMILES for ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate is CCOC(=O)[C@@H](NC)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate?
The InChIKey is ZNYXWOSHPBXYSF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-16-11(15)10(14-2)7-4-5-8(12)9(13)6-7/h4-6,10,14H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate?
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate has a molecular weight of 229.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate is sourced from PubChem (CID 51888823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).