ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate

C12H15F2NO3 — CID 170885235

IUPACethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(16)10(15)6-7-4-8(13)11(17-2)9(14)5-7/h4-5,10H,3,6,15H2,1-2H3
InChIKeyFIWLMOLQMCDZAQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.41
Rot. Bonds5

About ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate

ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate (PubChem CID 170885235) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
PubChem CID170885235
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(16)10(15)6-7-4-8(13)11(17-2)9(14)5-7/h4-5,10H,3,6,15H2,1-2H3
InChIKeyFIWLMOLQMCDZAQ-UHFFFAOYSA-N
XLogP1.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-amino-3-[4-(3,4,5-trimethoxyphenyl)phenyl]propanoate
CID 170885824
ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
CID 55152164
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
CID 171238392
ethyl 2-amino-3-(3-bromo-5-methylphenyl)propanoate
CID 5109385
ethyl 2-(3-fluoro-4-methoxy-5-methylphenyl)acetate
CID 171008666
ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate
CID 170885225
2-amino-N-(3,5-difluoro-4-methoxyphenyl)pentanamide
CID 119290626
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
ethyl (2R)-2-amino-3-(2-methoxy-4-pyridinyl)propanoate
CID 124559660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate (CID 170885235) is ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate is CCOC(=O)C(N)Cc1cc(F)c(OC)c(F)c1.
What is the InChIKey of ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate?
The InChIKey is FIWLMOLQMCDZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-18-12(16)10(15)6-7-4-8(13)11(17-2)9(14)5-7/h4-5,10H,3,6,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate?
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate has a molecular weight of 259.25 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 170885235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).