tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C14H22F3N3O3 — CID 166137172

IUPACtert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(CNC(=O)C(F)(F)F)CNC2
InChIInChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(22)20-9-4-5-13(20,7-18-6-9)8-19-10(21)14(15,16)17/h9,18H,4-8H2,1-3H3,(H,19,21)
InChIKeyITKGDPYMXXLIGI-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.41
Rot. Bonds2

About tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166137172) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166137172
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Nametert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(CNC(=O)C(F)(F)F)CNC2
InChIInChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(22)20-9-4-5-13(20,7-18-6-9)8-19-10(21)14(15,16)17/h9,18H,4-8H2,1-3H3,(H,19,21)
InChIKeyITKGDPYMXXLIGI-UHFFFAOYSA-N
XLogP1.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166137172) is tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1(CNC(=O)C(F)(F)F)CNC2.
What is the InChIKey of tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ITKGDPYMXXLIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(22)20-9-4-5-13(20,7-18-6-9)8-19-10(21)14(15,16)17/h9,18H,4-8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166137172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).