methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate

C15H18F3NO2 — CID 117243206

IUPACmethyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(CNC1CCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-21-14(20)13(9-19-12-6-3-7-12)10-4-2-5-11(8-10)15(16,17)18/h2,4-5,8,12-13,19H,3,6-7,9H2,1H3
InChIKeyARZSTJSMIHUJRG-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.10
Rot. Bonds5

About methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate

methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 117243206) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID117243206
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namemethyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(CNC1CCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-21-14(20)13(9-19-12-6-3-7-12)10-4-2-5-11(8-10)15(16,17)18/h2,4-5,8,12-13,19H,3,6-7,9H2,1H3
InChIKeyARZSTJSMIHUJRG-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate (CID 117243206) is methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate is COC(=O)C(CNC1CCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ARZSTJSMIHUJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-21-14(20)13(9-19-12-6-3-7-12)10-4-2-5-11(8-10)15(16,17)18/h2,4-5,8,12-13,19H,3,6-7,9H2,1H3.
What are the key properties of methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate?
methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 301.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 117243206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).