ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride

C11H15ClFNO2 — CID 56777149

IUPACethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(F)cc1.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H/t10-;/m0./s1
InChIKeyKMTPBETYAVWMHD-PPHPATTJSA-N
MW247.70 g/mol
LogP1.68
Rot. Bonds4

About ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride

ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride (PubChem CID 56777149) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
PubChem CID56777149
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Nameethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(F)cc1.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H/t10-;/m0./s1
InChIKeyKMTPBETYAVWMHD-PPHPATTJSA-N
XLogP1.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride (CID 56777149) is ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride is CCOC(=O)[C@@H](N)Cc1ccc(F)cc1.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride?
The InChIKey is KMTPBETYAVWMHD-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14FNO2.ClH/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride?
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride has a molecular weight of 247.70 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 56777149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).