tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate

C13H15NO3 — CID 67232440

IUPACtert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(cc2)C1=O
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)14-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3
InChIKeyOQVFJNWSAQOZOB-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.58
Rot. Bonds

About tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate

tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate (PubChem CID 67232440) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
PubChem CID67232440
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nametert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(cc2)C1=O
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)14-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3
InChIKeyOQVFJNWSAQOZOB-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
ditert-butyl 5-methoxy-1-oxo-3H-isoindole-2,4-dicarboxylate
CID 178110042
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tetratert-butyl 7,16,21,30,45,50-hexaoxo-40,55,62,71-tetrathia-1,8,11,15,22,25,29,36,44,51,79,87-dodecazanonacyclo[49.7.7.736,44.68,15.622,29.23,6.217,20.231,34.246,49]dononaconta-3(92),4,6(91),17(84),18,20(83),31,33,46,48,66,75-dodecaene-11,25,79,87-tetracarboxylate
CID 102182390
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl 3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 167136546
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
CID 15780234
tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
CID 141328929
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate (CID 67232440) is tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(cc2)C1=O.
What is the InChIKey of tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate?
The InChIKey is OQVFJNWSAQOZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)14-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate?
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate is sourced from PubChem (CID 67232440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).