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

C9H15F3N2O3 — CID 54872052

IUPACmethyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CCN
InChIInChI=1S/C9H15F3N2O3/c1-17-8(16)3-5-14(6-9(10,11)12)7(15)2-4-13/h2-6,13H2,1H3
InChIKeyWNMDPTYPZVDQFN-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.29
Rot. Bonds6

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

methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 54872052) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID54872052
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Namemethyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CCN
InChIInChI=1S/C9H15F3N2O3/c1-17-8(16)3-5-14(6-9(10,11)12)7(15)2-4-13/h2-6,13H2,1H3
InChIKeyWNMDPTYPZVDQFN-UHFFFAOYSA-N
XLogP0.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate (CID 54872052) is methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)CCN.
What is the InChIKey of methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is WNMDPTYPZVDQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-17-8(16)3-5-14(6-9(10,11)12)7(15)2-4-13/h2-6,13H2,1H3.
What are the key properties of methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 256.22 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 54872052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).