ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride

C11H13ClF3NO2 — CID 171209934

IUPACethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12;/h3-4,10H,2,5,15H2,1H3;1H/t10-;/m1./s1
InChIKeyWECYUPSKGPNJKF-HNCPQSOCSA-N
MW283.68 g/mol
LogP2.48
Rot. Bonds4

About ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride (PubChem CID 171209934) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
PubChem CID171209934
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Nameethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12;/h3-4,10H,2,5,15H2,1H3;1H/t10-;/m1./s1
InChIKeyWECYUPSKGPNJKF-HNCPQSOCSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride (CID 171209934) is ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1cc(F)c(F)cc1F.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride?
The InChIKey is WECYUPSKGPNJKF-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12;/h3-4,10H,2,5,15H2,1H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride has a molecular weight of 283.68 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171209934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).