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

C12H14F3NO3 — CID 67089335

IUPACmethyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(N)C(OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3/c1-18-10(9(16)11(17)19-2)7-3-5-8(6-4-7)12(13,14)15/h3-6,9-10H,16H2,1-2H3
InChIKeyFVQCMMUEFGQIFH-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.89
Rot. Bonds4

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

methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 67089335) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID67089335
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(N)C(OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3/c1-18-10(9(16)11(17)19-2)7-3-5-8(6-4-7)12(13,14)15/h3-6,9-10H,16H2,1-2H3
InChIKeyFVQCMMUEFGQIFH-UHFFFAOYSA-N
XLogP1.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate (CID 67089335) is methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(N)C(OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is FVQCMMUEFGQIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-10(9(16)11(17)19-2)7-3-5-8(6-4-7)12(13,14)15/h3-6,9-10H,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 277.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 67089335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).