tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid

C13H21F3N2O4 — CID 167994543

IUPACtert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC2CCNCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O2.C2HF3O2/c1-11(2,3)15-10(14)13-7-8-4-5-12-6-9(8)13;3-2(4,5)1(6)7/h8-9,12H,4-7H2,1-3H3;(H,6,7)
InChIKeyQQXDXHINBGLAQC-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.85
Rot. Bonds

About tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167994543) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167994543
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Nametert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC2CCNCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O2.C2HF3O2/c1-11(2,3)15-10(14)13-7-8-4-5-12-6-9(8)13;3-2(4,5)1(6)7/h8-9,12H,4-7H2,1-3H3;(H,6,7)
InChIKeyQQXDXHINBGLAQC-UHFFFAOYSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
CID 68697896
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl (2R,5R)-2,5-dicyclopropylpiperazine-1-carboxylate
CID 95396444
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
CID 95387190
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid (CID 167994543) is tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC2CCNCC21.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QQXDXHINBGLAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C2HF3O2/c1-11(2,3)15-10(14)13-7-8-4-5-12-6-9(8)13;3-2(4,5)1(6)7/h8-9,12H,4-7H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 326.32 g/mol, XLogP of 1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167994543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).