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

C12H14F3NO3 — CID 171246292

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(OC)cc1F
InChIInChI=1S/C12H14F3NO3/c1-3-19-11(17)12(14,15)10(16)8-5-4-7(18-2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m0/s1
InChIKeyVVRNDHRYPDPTAK-JTQLQIEISA-N
MW277.24 g/mol
LogP2.03
Rot. Bonds5

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

ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate (PubChem CID 171246292) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
PubChem CID171246292
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(OC)cc1F
InChIInChI=1S/C12H14F3NO3/c1-3-19-11(17)12(14,15)10(16)8-5-4-7(18-2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m0/s1
InChIKeyVVRNDHRYPDPTAK-JTQLQIEISA-N
XLogP2.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(2,4-dimethoxyphenyl)-2,2-difluoropropanoate
CID 171246682
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
2-ethoxy-2-ethyl-1-(2-fluoro-4-methoxyphenyl)butan-1-amine
CID 103395886
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate (CID 171246292) is ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(OC)cc1F.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate?
The InChIKey is VVRNDHRYPDPTAK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-3-19-11(17)12(14,15)10(16)8-5-4-7(18-2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate?
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate has a molecular weight of 277.24 g/mol, XLogP of 2.03, 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-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 171246292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).