tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate

C14H20BrNO2 — CID 73050129

IUPACtert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Br)CC1CC=CC2
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-11-6-4-5-7-12(16)9-10(15)8-11/h4-5,8,11-12H,6-7,9H2,1-3H3
InChIKeyITSWGNJOCQICLD-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.99
Rot. Bonds

About tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate

tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate (PubChem CID 73050129) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
PubChem CID73050129
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nametert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Br)CC1CC=CC2
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-11-6-4-5-7-12(16)9-10(15)8-11/h4-5,8,11-12H,6-7,9H2,1-3H3
InChIKeyITSWGNJOCQICLD-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
The IUPAC name of tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate (CID 73050129) is tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate is CC(C)(C)OC(=O)N1C2C=C(Br)CC1CC=CC2.
What is the InChIKey of tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
The InChIKey is ITSWGNJOCQICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)16-11-6-4-5-7-12(16)9-10(15)8-11/h4-5,8,11-12H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate?
tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate has a molecular weight of 314.22 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate is sourced from PubChem (CID 73050129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).