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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Related Compounds

3-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243219
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889
1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119491462
3-(cyclobutylamino)-2-(3-hydroxyphenyl)propanoic acid
CID 117243215
(R)-cyclobutyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206809
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 71979033
N-piperidin-3-yl-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119427331
methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 139503955
2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60997313
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 119388692

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).