ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate

C11H14FNO2 — CID 723062

IUPACethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccccc1F
InChIInChI=1S/C11H14FNO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1
InChIKeyIBFWPUOXJBELLB-JTQLQIEISA-N
MW211.24 g/mol
LogP1.78
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate

ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate (PubChem CID 723062) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
PubChem CID723062
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Nameethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccccc1F
InChIInChI=1S/C11H14FNO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1
InChIKeyIBFWPUOXJBELLB-JTQLQIEISA-N
XLogP1.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171231427
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl 3-(2-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64539874
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate (CID 723062) is ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate is CCOC(=O)C[C@H](N)c1ccccc1F.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate?
The InChIKey is IBFWPUOXJBELLB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14FNO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10H,2,7,13H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate?
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate has a molecular weight of 211.24 g/mol, XLogP of 1.78, 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-fluorophenyl)propanoate is sourced from PubChem (CID 723062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).