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

C10H17F3N2O3 — CID 61371041

IUPACethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-3-18-9(17)4-5-15(2)6-8(16)14-7-10(11,12)13/h3-7H2,1-2H3,(H,14,16)
InChIKeyNIARLQHSKRPZGO-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.55
Rot. Bonds7

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

ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (PubChem CID 61371041) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
PubChem CID61371041
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Nameethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-3-18-9(17)4-5-15(2)6-8(16)14-7-10(11,12)13/h3-7H2,1-2H3,(H,14,16)
InChIKeyNIARLQHSKRPZGO-UHFFFAOYSA-N
XLogP0.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
Putreanine, ethyl ester, bis(pentafluropropionyl)
CID 543740
beta-Alanyl-beta-alanine, n-pentafluoropropionyl-, propyl ester
CID 91714248
Ethyl 3-(trifluoroacetamido)propanoate
CID 61960636
Ethyl 3-[(2,2-difluoroacetyl)amino]propanoate
CID 103514348
2,3,3-Trifluorobutyl 3-acetamidopropanoate
CID 163797023
1-(3-Methoxypropyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 172797562
Ethyl 2-[[2-[3-[(2,2,2-trifluoroacetyl)amino]propanoylamino]acetyl]amino]acetate
CID 23278173

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (CID 61371041) is ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is CCOC(=O)CCN(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The InChIKey is NIARLQHSKRPZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-3-18-9(17)4-5-15(2)6-8(16)14-7-10(11,12)13/h3-7H2,1-2H3,(H,14,16).
What are the key properties of ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate has a molecular weight of 270.25 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is sourced from PubChem (CID 61371041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).