methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate

C12H14F3NO3 — CID 69073144

IUPACmethyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)Cc1cc(C)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-6-3-7(5-9(17)11(18)19-2)4-8(10(6)16)12(13,14)15/h3-4,9,17H,5,16H2,1-2H3/t9-/m1/s1
InChIKeyWFRBZMYTVFVNKI-SECBINFHSA-N
MW277.24 g/mol
LogP1.67
Rot. Bonds3

About methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate

methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate (PubChem CID 69073144) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
PubChem CID69073144
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)Cc1cc(C)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-6-3-7(5-9(17)11(18)19-2)4-8(10(6)16)12(13,14)15/h3-4,9,17H,5,16H2,1-2H3/t9-/m1/s1
InChIKeyWFRBZMYTVFVNKI-SECBINFHSA-N
XLogP1.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoate
CID 69130979
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348
1-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 121399584
methyl 3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxypropanoate
CID 69245767
methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 171238397
4-methoxy-2-methyl-6-(trifluoromethyl)aniline
CID 19842533
(2R)-2-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)phenyl]propanoate
CID 58534937
(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 174577868
[(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68675221
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
CID 68591458

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate (CID 69073144) is methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate is COC(=O)[C@H](O)Cc1cc(C)c(N)c(C(F)(F)F)c1.
What is the InChIKey of methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The InChIKey is WFRBZMYTVFVNKI-SECBINFHSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-6-3-7(5-9(17)11(18)19-2)4-8(10(6)16)12(13,14)15/h3-4,9,17H,5,16H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate has a molecular weight of 277.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 69073144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).