ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate

C13H16F3NO3 — CID 171208180

IUPACethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-3-20-12(18)7-11(17)9-5-4-8(19-2)6-10(9)13(14,15)16/h4-6,11H,3,7,17H2,1-2H3/t11-/m1/s1
InChIKeyHQIHBVVFYSCZTH-LLVKDONJSA-N
MW291.27 g/mol
LogP2.67
Rot. Bonds5

About ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate

ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 171208180) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
PubChem CID171208180
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-3-20-12(18)7-11(17)9-5-4-8(19-2)6-10(9)13(14,15)16/h4-6,11H,3,7,17H2,1-2H3/t11-/m1/s1
InChIKeyHQIHBVVFYSCZTH-LLVKDONJSA-N
XLogP2.67
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate (CID 171208180) is ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@@H](N)c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is HQIHBVVFYSCZTH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-3-20-12(18)7-11(17)9-5-4-8(19-2)6-10(9)13(14,15)16/h4-6,11H,3,7,17H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171208180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).