tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate

C13H23FN2O3S — CID 156731806

IUPACtert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(C=NS(=O)C(C)(C)C)C1
InChIInChI=1S/C13H23FN2O3S/c1-11(2,3)19-10(17)16-8-13(14,9-16)7-15-20(18)12(4,5)6/h7H,8-9H2,1-6H3
InChIKeyCJDDRJXNOUTRJU-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate

tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate (PubChem CID 156731806) has the molecular formula C13H23FN2O3S and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate
PubChem CID156731806
Molecular FormulaC13H23FN2O3S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Nametert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(C=NS(=O)C(C)(C)C)C1
InChIInChI=1S/C13H23FN2O3S/c1-11(2,3)19-10(17)16-8-13(14,9-16)7-15-20(18)12(4,5)6/h7H,8-9H2,1-6H3
InChIKeyCJDDRJXNOUTRJU-UHFFFAOYSA-N
XLogP2.48
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.48
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 1-[(E)-tert-butylsulfinyliminomethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 177147919
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
CID 178013714
tert-butyl 1-fluoro-5-methoxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 155894123
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 3-formyloxy-3-methylazetidine-1-carboxylate
CID 171798737
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate (CID 156731806) is tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(C=NS(=O)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate?
The InChIKey is CJDDRJXNOUTRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O3S/c1-11(2,3)19-10(17)16-8-13(14,9-16)7-15-20(18)12(4,5)6/h7H,8-9H2,1-6H3.
What are the key properties of tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 156731806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).