tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate

C12H20N2O3 — CID 151982653

IUPACtert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CNCC(CNC1=O)C2
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)12-4-8(5-13-7-12)6-14-9(12)15/h8,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyUCZWWEDYIMHMHW-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.05
Rot. Bonds1

About tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate

tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 151982653) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID151982653
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CNCC(CNC1=O)C2
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)12-4-8(5-13-7-12)6-14-9(12)15/h8,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyUCZWWEDYIMHMHW-UHFFFAOYSA-N
XLogP0.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate (CID 151982653) is tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate is CC(C)(C)OC(=O)C12CNCC(CNC1=O)C2.
What is the InChIKey of tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is UCZWWEDYIMHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)12-4-8(5-13-7-12)6-14-9(12)15/h8,13H,4-7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate?
tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3,7-diazabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 151982653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).