methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate

C11H19F3N2O4 — CID 103864914

IUPACmethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-20-10(19)3-2-4-15-9(18)7-16(5-6-17)8-11(12,13)14/h17H,2-8H2,1H3,(H,15,18)
InChIKeyFXJKHJZKJJHPAU-UHFFFAOYSA-N
MW300.28 g/mol
LogP-0.09
Rot. Bonds9

About methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate

methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate (PubChem CID 103864914) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
PubChem CID103864914
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Namemethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-20-10(19)3-2-4-15-9(18)7-16(5-6-17)8-11(12,13)14/h17H,2-8H2,1H3,(H,15,18)
InChIKeyFXJKHJZKJJHPAU-UHFFFAOYSA-N
XLogP-0.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate with MolForge

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Related Compounds

ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864941
4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid
CID 107485886
methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate
CID 79668203
methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate
CID 62026967
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
2-[bis(2-hydroxyethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60686227
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-N-methylpropanamide
CID 103864920
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
3-[2-hydroxyethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]propanoic acid
CID 82327156
2-[bis(2-hydroxyethyl)amino]-N-propylacetamide
CID 60686308
1-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbutan-2-one
CID 107481284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate (CID 103864914) is methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN(CCO)CC(F)(F)F.
What is the InChIKey of methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
The InChIKey is FXJKHJZKJJHPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-20-10(19)3-2-4-15-9(18)7-16(5-6-17)8-11(12,13)14/h17H,2-8H2,1H3,(H,15,18).
What are the key properties of methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate has a molecular weight of 300.28 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate is sourced from PubChem (CID 103864914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).