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

C12H15F2NO3 — CID 171235397

IUPACethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1c(F)ccc(OC)c1F
InChIInChI=1S/C12H15F2NO3/c1-3-18-10(16)6-8(15)11-7(13)4-5-9(17-2)12(11)14/h4-5,8H,3,6,15H2,1-2H3/t8-/m0/s1
InChIKeyIZBUGHMEPXJIRN-QMMMGPOBSA-N
MW259.25 g/mol
LogP1.93
Rot. Bonds5

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

ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate (PubChem CID 171235397) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
PubChem CID171235397
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1c(F)ccc(OC)c1F
InChIInChI=1S/C12H15F2NO3/c1-3-18-10(16)6-8(15)11-7(13)4-5-9(17-2)12(11)14/h4-5,8H,3,6,15H2,1-2H3/t8-/m0/s1
InChIKeyIZBUGHMEPXJIRN-QMMMGPOBSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine
CID 171215725
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
CID 171235359
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine
CID 171215718
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate (CID 171235397) is ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate is CCOC(=O)C[C@H](N)c1c(F)ccc(OC)c1F.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate?
The InChIKey is IZBUGHMEPXJIRN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-18-10(16)6-8(15)11-7(13)4-5-9(17-2)12(11)14/h4-5,8H,3,6,15H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate?
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate has a molecular weight of 259.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoate is sourced from PubChem (CID 171235397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).