ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate

C12H15F2NO3 — CID 170885225

IUPACethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1c(OC)ccc(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(16)9(15)6-7-10(17-2)5-4-8(13)11(7)14/h4-5,9H,3,6,15H2,1-2H3
InChIKeyISVPOLOFIXLDRQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.41
Rot. Bonds5

About ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate

ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate (PubChem CID 170885225) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate
PubChem CID170885225
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1c(OC)ccc(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(16)9(15)6-7-10(17-2)5-4-8(13)11(7)14/h4-5,9H,3,6,15H2,1-2H3
InChIKeyISVPOLOFIXLDRQ-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

ethyl 2-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)propanoate
CID 170885238
1-(2,3-difluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889458
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
(2S)-2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
CID 95604286
ethyl 2-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 170885221
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196
methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
CID 171238466
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
CID 171235397
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate (CID 170885225) is ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate is CCOC(=O)C(N)Cc1c(OC)ccc(F)c1F.
What is the InChIKey of ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate?
The InChIKey is ISVPOLOFIXLDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-18-12(16)9(15)6-7-10(17-2)5-4-8(13)11(7)14/h4-5,9H,3,6,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate?
ethyl 2-amino-3-(2,3-difluoro-6-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-(2,3-difluoro-6-methoxyphenyl)propanoate is sourced from PubChem (CID 170885225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).