tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C11H18N2O2S — CID 90415957

IUPACtert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(=S)NC2
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-7-4-5-8(13)9(16)12-6-7/h7-8H,4-6H2,1-3H3,(H,12,16)/t7-,8+/m0/s1
InChIKeyNABDQPBRGURJPZ-JGVFFNPUSA-N
MW242.34 g/mol
LogP1.69
Rot. Bonds

About tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90415957) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90415957
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Nametert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(=S)NC2
InChIInChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-7-4-5-8(13)9(16)12-6-7/h7-8H,4-6H2,1-3H3,(H,12,16)/t7-,8+/m0/s1
InChIKeyNABDQPBRGURJPZ-JGVFFNPUSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 140653692
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-4-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315705
tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
CID 10402041

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 90415957) is tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(=S)NC2.
What is the InChIKey of tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NABDQPBRGURJPZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-11(2,3)15-10(14)13-7-4-5-8(13)9(16)12-6-7/h7-8H,4-6H2,1-3H3,(H,12,16)/t7-,8+/m0/s1.
What are the key properties of tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 1.69, 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)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90415957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).