tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H23NO3 — CID 46941823

IUPACtert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)10-7-11-5-6-12(8-10)15(11)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3
InChIKeyAGUSULPTVXBJJF-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 46941823) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID46941823
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)10-7-11-5-6-12(8-10)15(11)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3
InChIKeyAGUSULPTVXBJJF-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 46941823) is tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AGUSULPTVXBJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(16)10-7-11-5-6-12(8-10)15(11)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 46941823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).