tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid

C34H71F3N6O8 — CID 159430343

IUPACtert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CCCCN(C)C(C)=O.CCCCNC.CNCCN(C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C9H20N2O2.C7H15NO.C5H13N.C2HF3O2/c1-9(14)12(5)7-8-13(6)10(15)16-11(2,3)4;1-9(2,3)13-8(12)11(5)7-6-10-4;1-4-5-6-8(3)7(2)9;1-3-4-5-6-2;3-2(4,5)1(6)7/h7-8H2,1-6H3;10H,6-7H2,1-5H3;4-6H2,1-3H3;6H,3-5H2,1-2H3;(H,6,7)
InChIKeyKMDQBIQYANMRQG-UHFFFAOYSA-N
MW748.97 g/mol
LogP5.31
Rot. Bonds12

About tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid

tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 159430343) has the molecular formula C34H71F3N6O8 and a molecular weight of 748.97 g/mol. Its IUPAC name is tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID159430343
Molecular FormulaC34H71F3N6O8
Molecular Weight748.97 g/mol
Exact Mass748.53
IUPAC Nametert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CCCCN(C)C(C)=O.CCCCNC.CNCCN(C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O3.C9H20N2O2.C7H15NO.C5H13N.C2HF3O2/c1-9(14)12(5)7-8-13(6)10(15)16-11(2,3)4;1-9(2,3)13-8(12)11(5)7-6-10-4;1-4-5-6-8(3)7(2)9;1-3-4-5-6-2;3-2(4,5)1(6)7/h7-8H2,1-6H3;10H,6-7H2,1-5H3;4-6H2,1-3H3;6H,3-5H2,1-2H3;(H,6,7)
InChIKeyKMDQBIQYANMRQG-UHFFFAOYSA-N
XLogP5.31
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid (CID 159430343) is tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid is CC(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CCCCN(C)C(C)=O.CCCCNC.CNCCN(C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KMDQBIQYANMRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3.C9H20N2O2.C7H15NO.C5H13N.C2HF3O2/c1-9(14)12(5)7-8-13(6)10(15)16-11(2,3)4;1-9(2,3)13-8(12)11(5)7-6-10-4;1-4-5-6-8(3)7(2)9;1-3-4-5-6-2;3-2(4,5)1(6)7/h7-8H2,1-6H3;10H,6-7H2,1-5H3;4-6H2,1-3H3;6H,3-5H2,1-2H3;(H,6,7).
What are the key properties of tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid?
tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 748.97 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-butyl-N-methylacetamide;tert-butyl N-methyl-N-[2-(methylamino)ethyl]carbamate;N-methylbutan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159430343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).