ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate

C11H12F3NO2 — CID 78924028

IUPACethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)5-9(15)6-3-7(12)11(14)8(13)4-6/h3-4,9H,2,5,15H2,1H3/t9-/m0/s1
InChIKeyKBOISKSEXXVIKO-VIFPVBQESA-N
MW247.22 g/mol
LogP2.06
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate

ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate (PubChem CID 78924028) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
PubChem CID78924028
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Nameethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-2-17-10(16)5-9(15)6-3-7(12)11(14)8(13)4-6/h3-4,9H,2,5,15H2,1H3/t9-/m0/s1
InChIKeyKBOISKSEXXVIKO-VIFPVBQESA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
3-amino-3-(3,4,5-trifluorophenyl)propanamide
CID 63052709
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544
ethyl (3S)-3-amino-3-[3-(2,3-difluorophenyl)phenyl]propanoate
CID 140935410
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate (CID 78924028) is ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate is CCOC(=O)C[C@H](N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate?
The InChIKey is KBOISKSEXXVIKO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-17-10(16)5-9(15)6-3-7(12)11(14)8(13)4-6/h3-4,9H,2,5,15H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate?
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate has a molecular weight of 247.22 g/mol, XLogP of 2.06, 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-(3,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 78924028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).