tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H20BrNO3 — CID 66842432

IUPACtert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1C(Br)C(=O)C2
InChIInChI=1S/C13H20BrNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-9,11H,4-7H2,1-3H3
InChIKeyWVPWFWLOIKDMAW-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.88
Rot. Bonds

About tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 66842432) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID66842432
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Nametert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1C(Br)C(=O)C2
InChIInChI=1S/C13H20BrNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-9,11H,4-7H2,1-3H3
InChIKeyWVPWFWLOIKDMAW-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 66842432) is tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1C(Br)C(=O)C2.
What is the InChIKey of tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WVPWFWLOIKDMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-9,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 318.21 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 66842432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).