methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

C11H17F3N2O3 — CID 79280328

IUPACmethyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESC=CCNCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-3-5-15-7-9(17)16(8-11(12,13)14)6-4-10(18)19-2/h3,15H,1,4-8H2,2H3
InChIKeyVZELQRIBZYEXIZ-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.72
Rot. Bonds8

About methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 79280328) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID79280328
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESC=CCNCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-3-5-15-7-9(17)16(8-11(12,13)14)6-4-10(18)19-2/h3,15H,1,4-8H2,2H3
InChIKeyVZELQRIBZYEXIZ-UHFFFAOYSA-N
XLogP0.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride
CID 139836125
Methyl 3-[[2-(methylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 54872064
Methyl 3-[[2-(propan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 54872076
Methyl 3-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
CID 60646869
Methyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
CID 60778588
Methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 60946729
Methyl 3-[[2-(butan-2-ylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 60947932
Methyl 2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
CID 60965170
Ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
CID 61371041
Methyl 3-[[2-(ethylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61809620
Methyl 3-[[2-(propylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61809621
Methyl 3-[ethyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
CID 62027170

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 79280328) is methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is C=CCNCC(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is VZELQRIBZYEXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-3-5-15-7-9(17)16(8-11(12,13)14)6-4-10(18)19-2/h3,15H,1,4-8H2,2H3.
What are the key properties of methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 282.26 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 79280328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).