tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate

C15H21NO3 — CID 85126541

IUPACtert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
SMILESCCC(=O)C1=CCC2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-5-13(17)11-8-6-10-7-9-12(11)16(10)14(18)19-15(2,3)4/h7-10,12H,5-6H2,1-4H3
InChIKeyALZFJRUQHJEDIV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate

tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate (PubChem CID 85126541) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
PubChem CID85126541
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
SMILESCCC(=O)C1=CCC2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-5-13(17)11-8-6-10-7-9-12(11)16(10)14(18)19-15(2,3)4/h7-10,12H,5-6H2,1-4H3
InChIKeyALZFJRUQHJEDIV-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
The IUPAC name of tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate (CID 85126541) is tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
The canonical SMILES for tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate is CCC(=O)C1=CCC2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
The InChIKey is ALZFJRUQHJEDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-13(17)11-8-6-10-7-9-12(11)16(10)14(18)19-15(2,3)4/h7-10,12H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate?
tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate is sourced from PubChem (CID 85126541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).