ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate

C11H11F4NO2 — CID 171241412

IUPACethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cc(F)cc(F)c1F
InChIInChI=1S/C11H11F4NO2/c1-2-18-11(17)9(15)10(16)6-3-5(12)4-7(13)8(6)14/h3-4,9-10H,2,16H2,1H3/t9?,10-/m1/s1
InChIKeySXCUSVPZXYJWMQ-QVDQXJPCSA-N
MW265.21 g/mol
LogP2.00
Rot. Bonds4

About ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate

ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate (PubChem CID 171241412) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
PubChem CID171241412
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cc(F)cc(F)c1F
InChIInChI=1S/C11H11F4NO2/c1-2-18-11(17)9(15)10(16)6-3-5(12)4-7(13)8(6)14/h3-4,9-10H,2,16H2,1H3/t9?,10-/m1/s1
InChIKeySXCUSVPZXYJWMQ-QVDQXJPCSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.00
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 (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
(1S,2R)-1-amino-1-(2,3,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171268186
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242700
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate (CID 171241412) is ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate is CCOC(=O)C(F)[C@H](N)c1cc(F)cc(F)c1F.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate?
The InChIKey is SXCUSVPZXYJWMQ-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H11F4NO2/c1-2-18-11(17)9(15)10(16)6-3-5(12)4-7(13)8(6)14/h3-4,9-10H,2,16H2,1H3/t9?,10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate?
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate has a molecular weight of 265.21 g/mol, XLogP of 2.00, 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-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate is sourced from PubChem (CID 171241412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).