benzyl 3-methylsulfonyloxyazetidine-1-carboxylate

C12H15NO5S — CID 54594194

IUPACbenzyl 3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCS(=O)(=O)OC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H15NO5S/c1-19(15,16)18-11-7-13(8-11)12(14)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyLYKMKJYTJCYXTR-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.98
Rot. Bonds4

About benzyl 3-methylsulfonyloxyazetidine-1-carboxylate

benzyl 3-methylsulfonyloxyazetidine-1-carboxylate (PubChem CID 54594194) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is benzyl 3-methylsulfonyloxyazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methylsulfonyloxyazetidine-1-carboxylate
PubChem CID54594194
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namebenzyl 3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCS(=O)(=O)OC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H15NO5S/c1-19(15,16)18-11-7-13(8-11)12(14)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyLYKMKJYTJCYXTR-UHFFFAOYSA-N
XLogP0.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylsulfonyloxyazetidine-1-carboxylate?
The IUPAC name of benzyl 3-methylsulfonyloxyazetidine-1-carboxylate (CID 54594194) is benzyl 3-methylsulfonyloxyazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methylsulfonyloxyazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-methylsulfonyloxyazetidine-1-carboxylate is CS(=O)(=O)OC1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methylsulfonyloxyazetidine-1-carboxylate?
The InChIKey is LYKMKJYTJCYXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-19(15,16)18-11-7-13(8-11)12(14)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of benzyl 3-methylsulfonyloxyazetidine-1-carboxylate?
benzyl 3-methylsulfonyloxyazetidine-1-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylsulfonyloxyazetidine-1-carboxylate is sourced from PubChem (CID 54594194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).