tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate

C10H17NO2S — CID 16638717

IUPACtert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CS2
InChIInChI=1S/C10H17NO2S/c1-10(2,3)13-9(12)11-5-8-4-7(11)6-14-8/h7-8H,4-6H2,1-3H3
InChIKeyVOTMFZVJNCZQTO-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.11
Rot. Bonds

About tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 16638717) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID16638717
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Nametert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CS2
InChIInChI=1S/C10H17NO2S/c1-10(2,3)13-9(12)11-5-8-4-7(11)6-14-8/h7-8H,4-6H2,1-3H3
InChIKeyVOTMFZVJNCZQTO-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

2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 130624267
2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
CID 130647497
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 123254649
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10220216
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91236475
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 16638717) is tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CS2.
What is the InChIKey of tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is VOTMFZVJNCZQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-10(2,3)13-9(12)11-5-8-4-7(11)6-14-8/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-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 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 16638717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).