tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate

C10H17NO2S — CID 102218592

IUPACtert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CSCC1C2
InChIInChI=1S/C10H17NO2S/c1-10(2,3)13-9(12)11-7-4-8(11)6-14-5-7/h7-8H,4-6H2,1-3H3
InChIKeyNDDRKVOFPUVRFU-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.11
Rot. Bonds

About tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 102218592) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID102218592
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Nametert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CSCC1C2
InChIInChI=1S/C10H17NO2S/c1-10(2,3)13-9(12)11-7-4-8(11)6-14-5-7/h7-8H,4-6H2,1-3H3
InChIKeyNDDRKVOFPUVRFU-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl 7-oxo-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;3-thia-9-azabicyclo[3.3.1]nonan-7-one
CID 161046627
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 102218592) is tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CSCC1C2.
What is the InChIKey of tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is NDDRKVOFPUVRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-10(2,3)13-9(12)11-7-4-8(11)6-14-5-7/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 215.32 g/mol, XLogP of 2.11, 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[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 102218592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).