tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C15H26N2O3S — CID 177147919

IUPACtert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1(/C=N/S(=O)C(C)(C)C)C2
InChIInChI=1S/C15H26N2O3S/c1-13(2,3)20-12(18)17-9-11-7-15(17,8-11)10-16-21(19)14(4,5)6/h10-11H,7-9H2,1-6H3/b16-10+
InChIKeyZNCLSGNWJFYKQD-MHWRWJLKSA-N
MW314.45 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 177147919) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID177147919
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Nametert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1(/C=N/S(=O)C(C)(C)C)C2
InChIInChI=1S/C15H26N2O3S/c1-13(2,3)20-12(18)17-9-11-7-15(17,8-11)10-16-21(19)14(4,5)6/h10-11H,7-9H2,1-6H3/b16-10+
InChIKeyZNCLSGNWJFYKQD-MHWRWJLKSA-N
XLogP2.92
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate
CID 156731806
tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
CID 167641654
tert-butyl (2R)-2-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]pyrrolidine-1-carboxylate
CID 121394190
(1S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
CID 90453386
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
CID 125448936
tert-butyl (1S,4R)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 96536707
tert-butyl (1S)-1-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130763288
tert-butyl 1-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 146155472
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 177147919) is tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1(/C=N/S(=O)C(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is ZNCLSGNWJFYKQD-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-13(2,3)20-12(18)17-9-11-7-15(17,8-11)10-16-21(19)14(4,5)6/h10-11H,7-9H2,1-6H3/b16-10+.
What are the key properties of tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 177147919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).