methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate

C11H19F3N2O3 — CID 65227146

IUPACmethyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCC(CN)C(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-3-8(6-15)10(18)16(7-11(12,13)14)5-4-9(17)19-2/h8H,3-7,15H2,1-2H3
InChIKeyIAXWLRSQJXJMON-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.93
Rot. Bonds7

About methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 65227146) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID65227146
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Namemethyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCC(CN)C(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-3-8(6-15)10(18)16(7-11(12,13)14)5-4-9(17)19-2/h8H,3-7,15H2,1-2H3
InChIKeyIAXWLRSQJXJMON-UHFFFAOYSA-N
XLogP0.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate (CID 65227146) is methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate is CCC(CN)C(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is IAXWLRSQJXJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-3-8(6-15)10(18)16(7-11(12,13)14)5-4-9(17)19-2/h8H,3-7,15H2,1-2H3.
What are the key properties of methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 284.28 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)butanoyl-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 65227146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).