tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C12H22N2O2 — CID 75487613

IUPACtert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-10(8-14)6-13-5-9/h9-10,13H,4-8H2,1-3H3/t9-,10+
InChIKeyZFVNQMTWYYKBES-AOOOYVTPSA-N
MW226.32 g/mol
LogP1.46
Rot. Bonds

About tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 75487613) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID75487613
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-10(8-14)6-13-5-9/h9-10,13H,4-8H2,1-3H3/t9-,10+
InChIKeyZFVNQMTWYYKBES-AOOOYVTPSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-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 (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 75487613) is tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZFVNQMTWYYKBES-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-10(8-14)6-13-5-9/h9-10,13H,4-8H2,1-3H3/t9-,10+.
What are the key properties of tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 75487613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).