tert-butyl 3-methoxysulfinylazetidine-1-carboxylate

C9H17NO4S — CID 138532572

IUPACtert-butyl 3-methoxysulfinylazetidine-1-carboxylate
SMILESCOS(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-5-7(6-10)15(12)13-4/h7H,5-6H2,1-4H3
InChIKeyRMCHMTYEVYGZID-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.92
Rot. Bonds2

About tert-butyl 3-methoxysulfinylazetidine-1-carboxylate

tert-butyl 3-methoxysulfinylazetidine-1-carboxylate (PubChem CID 138532572) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is tert-butyl 3-methoxysulfinylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methoxysulfinylazetidine-1-carboxylate
PubChem CID138532572
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nametert-butyl 3-methoxysulfinylazetidine-1-carboxylate
SMILESCOS(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-5-7(6-10)15(12)13-4/h7H,5-6H2,1-4H3
InChIKeyRMCHMTYEVYGZID-UHFFFAOYSA-N
XLogP0.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
CID 58348222
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate
CID 58348292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methoxysulfinylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methoxysulfinylazetidine-1-carboxylate (CID 138532572) is tert-butyl 3-methoxysulfinylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methoxysulfinylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methoxysulfinylazetidine-1-carboxylate is COS(=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methoxysulfinylazetidine-1-carboxylate?
The InChIKey is RMCHMTYEVYGZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-5-7(6-10)15(12)13-4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-methoxysulfinylazetidine-1-carboxylate?
tert-butyl 3-methoxysulfinylazetidine-1-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxysulfinylazetidine-1-carboxylate is sourced from PubChem (CID 138532572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).