tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate

C12H24N2O5S — CID 118295970

IUPACtert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
SMILESCN(CCOS(C)(=O)=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-8-10(9-14)13(4)6-7-18-20(5,16)17/h10H,6-9H2,1-5H3
InChIKeyOSNSMKRCEZMFDA-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.51
Rot. Bonds5

About tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate

tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate (PubChem CID 118295970) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
PubChem CID118295970
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Nametert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
SMILESCN(CCOS(C)(=O)=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-8-10(9-14)13(4)6-7-18-20(5,16)17/h10H,6-9H2,1-5H3
InChIKeyOSNSMKRCEZMFDA-UHFFFAOYSA-N
XLogP0.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl 3-[2-methoxyethyl(methyl)amino]pyrrolidine-1-carboxylate;methanol
CID 145359890
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 3-[[methyl(methylsulfonyl)amino]methyl]azetidine-1-carboxylate
CID 155681430
tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate
CID 166152566
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate
CID 158805489
tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate
CID 59419828
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 3-[ethenyl(methyl)sulfamoyl]azetidine-1-carboxylate
CID 146388757
tert-butyl 3-(4-hydroxy-N-methylanilino)azetidine-1-carboxylate
CID 172714195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate (CID 118295970) is tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate is CN(CCOS(C)(=O)=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate?
The InChIKey is OSNSMKRCEZMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-12(2,3)19-11(15)14-8-10(9-14)13(4)6-7-18-20(5,16)17/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 118295970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).