tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate

C12H21NO2S — CID 123254649

IUPACtert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CSC2
InChIInChI=1S/C12H21NO2S/c1-12(2,3)15-11(14)13-6-9-4-5-10(13)8-16-7-9/h9-10H,4-8H2,1-3H3
InChIKeySXNQZBYDAPHSKN-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.75
Rot. Bonds

About tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate

tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 123254649) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID123254649
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Nametert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CSC2
InChIInChI=1S/C12H21NO2S/c1-12(2,3)15-11(14)13-6-9-4-5-10(13)8-16-7-9/h9-10H,4-8H2,1-3H3
InChIKeySXNQZBYDAPHSKN-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 97009666
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
tert-butyl (1R,4R,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052623
tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052552
tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 124566027
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118876806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate (CID 123254649) is tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CSC2.
What is the InChIKey of tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is SXNQZBYDAPHSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(2,3)15-11(14)13-6-9-4-5-10(13)8-16-7-9/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate?
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 243.37 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 123254649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).