ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate

C12H15F2NO2 — CID 67025344

IUPACethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
SMILESCCOC(=O)C[C@](C)(N)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-3-17-11(16)7-12(2,15)9-5-4-8(13)6-10(9)14/h4-6H,3,7,15H2,1-2H3/t12-/m0/s1
InChIKeyOOYFSDACOXWTCM-LBPRGKRZSA-N
MW243.25 g/mol
LogP2.09
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate

ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate (PubChem CID 67025344) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
PubChem CID67025344
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Nameethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
SMILESCCOC(=O)C[C@](C)(N)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-3-17-11(16)7-12(2,15)9-5-4-8(13)6-10(9)14/h4-6H,3,7,15H2,1-2H3/t12-/m0/s1
InChIKeyOOYFSDACOXWTCM-LBPRGKRZSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
CID 79849164
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl 3-(2,4-difluorophenyl)-3-(ethylamino)butanoate
CID 65233544
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate
CID 79848686
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
methyl 4-amino-3-(2,4-difluorophenyl)-3,4-dimethylpentanoate
CID 66097553
ethyl 3-amino-3-(2-methylphenyl)butanoate
CID 79849157
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
ethyl 3-amino-3-(3-fluoro-4-methoxyphenyl)butanoate
CID 79849313
[2-(2,4-difluorophenyl)-2-hydroxy-3-propanoyloxypropyl] propanoate
CID 15463463

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate (CID 67025344) is ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate is CCOC(=O)C[C@](C)(N)c1ccc(F)cc1F.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate?
The InChIKey is OOYFSDACOXWTCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-3-17-11(16)7-12(2,15)9-5-4-8(13)6-10(9)14/h4-6H,3,7,15H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate?
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate has a molecular weight of 243.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate is sourced from PubChem (CID 67025344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).