tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C13H24N2O3S — CID 166152295

IUPACtert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCSOCCN1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)18-12(16)15-10-7-11(15)9-14(8-10)5-6-17-19-4/h10-11H,5-9H2,1-4H3
InChIKeyLHVINPZOGOORCG-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 166152295) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID166152295
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCSOCCN1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)18-12(16)15-10-7-11(15)9-14(8-10)5-6-17-19-4/h10-11H,5-9H2,1-4H3
InChIKeyLHVINPZOGOORCG-UHFFFAOYSA-N
XLogP1.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121568
tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172509668
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 163252201
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 166152295) is tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CSOCCN1CC2CC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is LHVINPZOGOORCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-13(2,3)18-12(16)15-10-7-11(15)9-14(8-10)5-6-17-19-4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 166152295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).