tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid

C19H37F3N4O6 — CID 157180177

IUPACtert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CNCCN(C)C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C6H14N2O.C2HF3O2/c1-9(14)12(5)7-8-13(6)10(15)16-11(2,3)4;1-6(9)8(3)5-4-7-2;3-2(4,5)1(6)7/h7-8H2,1-6H3;7H,4-5H2,1-3H3;(H,6,7)
InChIKeyMJDZSIYXWZRGDF-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.65
Rot. Bonds6

About tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid

tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 157180177) has the molecular formula C19H37F3N4O6 and a molecular weight of 474.52 g/mol. Its IUPAC name is tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID157180177
Molecular FormulaC19H37F3N4O6
Molecular Weight474.52 g/mol
Exact Mass474.27
IUPAC Nametert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CNCCN(C)C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C6H14N2O.C2HF3O2/c1-9(14)12(5)7-8-13(6)10(15)16-11(2,3)4;1-6(9)8(3)5-4-7-2;3-2(4,5)1(6)7/h7-8H2,1-6H3;7H,4-5H2,1-3H3;(H,6,7)
InChIKeyMJDZSIYXWZRGDF-UHFFFAOYSA-N
XLogP1.65
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N1,N12-Bis(trifluoroacetyl)-N4,N8-bis(t-butoxycarbonyl)spermine
CID 389641
Di-tert-butylethane-1,2-diylbis(2-(2,2,2-trifluoroacetamido)ethylcarbamate
CID 12066940
Di-tert-butylpropane-1,3-diylbis(2-(2,2,2-trifluoroacetamido)-ethylcarbamate
CID 12066941
tert-butyl N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
CID 12066942
Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide
CID 10210324
Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
Methyl-[2-(2,2,2-trifluoro-acetylamino)-ethyl]-carbamic acid tert-butyl ester
CID 10635722
tert-Butyl bis(2-(2,2,2-trifluoroacetamido)ethyl)carbamate
CID 12066939
Tert-butyl (4-((tert-butoxycarbonyl)(3-(2,2,2-trifluoroacetamido)propyl)amino)butyl)(3-((tert-butoxycarbonyl)amino)propyl)carbamate
CID 15385377
Tert-butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 17811390
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
CID 57549962
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]carbamate
CID 57549973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 157180177) is tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CNCCN(C)C(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MJDZSIYXWZRGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3.C6H14N2O.C2HF3O2/c1-9(14)12(5)7-8-13(6)10(15)16-11(2,3)4;1-6(9)8(3)5-4-7-2;3-2(4,5)1(6)7/h7-8H2,1-6H3;7H,4-5H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid?
tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 474.52 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157180177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).