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

C8H13F3N2O3 — CID 60646869

IUPACmethyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCOC(=O)CCNCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-16-7(15)2-3-12-4-6(14)13-5-8(9,10)11/h12H,2-5H2,1H3,(H,13,14)
InChIKeyCZVXEUHRJWMYGF-UHFFFAOYSA-N
MW242.20 g/mol
LogP-0.18
Rot. Bonds6

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

methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (PubChem CID 60646869) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
PubChem CID60646869
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Namemethyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCOC(=O)CCNCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-16-7(15)2-3-12-4-6(14)13-5-8(9,10)11/h12H,2-5H2,1H3,(H,13,14)
InChIKeyCZVXEUHRJWMYGF-UHFFFAOYSA-N
XLogP-0.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
Methyl 3-[2-(dimethylamino)acetamido]propanoate
CID 103603748
Methyl 3-[(2-aminoacetyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 139251186
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
Methyl 3-(2,2,2-Trifluoroacetamido)propanoate
CID 13818506
Methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate
CID 20508335
2,3,3-Trifluorobutyl 3-acetamidopropanoate
CID 163797023
N-(3-methoxypropyl)-2-(2,2,2-trifluoroethylamino)propanamide
CID 43116680
3-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
CID 43466550
Methyl 3-[3-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54872052
Methyl 3-[2-aminopropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54872062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (CID 60646869) is methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is COC(=O)CCNCC(=O)NCC(F)(F)F.
What is the InChIKey of methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The InChIKey is CZVXEUHRJWMYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-16-7(15)2-3-12-4-6(14)13-5-8(9,10)11/h12H,2-5H2,1H3,(H,13,14).
What are the key properties of methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate has a molecular weight of 242.20 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is sourced from PubChem (CID 60646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).