ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride

C11H14ClF2NO2 — CID 171229658

IUPACethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyHMYFQTKXMULZRO-PPHPATTJSA-N
MW265.69 g/mol
LogP2.34
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride (PubChem CID 171229658) has the molecular formula C11H14ClF2NO2 and a molecular weight of 265.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
PubChem CID171229658
Molecular FormulaC11H14ClF2NO2
Molecular Weight265.69 g/mol
Exact Mass265.07
IUPAC Nameethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyHMYFQTKXMULZRO-PPHPATTJSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
propyl 3-amino-3-(3,4-difluorophenyl)propanoate
CID 121412436
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride (CID 171229658) is ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1ccc(F)c(F)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
The InChIKey is HMYFQTKXMULZRO-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13F2NO2.ClH/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride has a molecular weight of 265.69 g/mol, XLogP of 2.34, 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-(3,4-difluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171229658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).