methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate

C9H15F3N2O3 — CID 60778588

IUPACmethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-14(4-3-8(16)17-2)5-7(15)13-6-9(10,11)12/h3-6H2,1-2H3,(H,13,15)
InChIKeyGOKOTEVJLRMBMN-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.16
Rot. Bonds6

About methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate

methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (PubChem CID 60778588) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
PubChem CID60778588
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Namemethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-14(4-3-8(16)17-2)5-7(15)13-6-9(10,11)12/h3-6H2,1-2H3,(H,13,15)
InChIKeyGOKOTEVJLRMBMN-UHFFFAOYSA-N
XLogP0.16
TPSA58.64 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 ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[2-(dimethylamino)acetamido]propanoate
CID 103603748
Methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 139251186
Methyl 3-(2,2,2-Trifluoroacetamido)propanoate
CID 13818506
3-[[2-(Dimethylamino)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 87130165
3-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550
2,2,2-trifluoroethyl N-[3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-3-oxopropyl]carbamate
CID 51094325
Methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54872052
Methyl 3-[2-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54872062
Methyl 3-[[2-(methylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 54872064
Methyl 3-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54872075
Methyl 3-[[2-(propan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 54872076
Methyl 3-[[2-(cyclopropylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 54872086

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (CID 60778588) is methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is COC(=O)CCN(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The InChIKey is GOKOTEVJLRMBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-14(4-3-8(16)17-2)5-7(15)13-6-9(10,11)12/h3-6H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate has a molecular weight of 256.22 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is sourced from PubChem (CID 60778588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).