benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate

C13H17NO5S — CID 71304130

IUPACbenzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCC1(OS(C)(=O)=O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO5S/c1-13(19-20(2,16)17)9-14(10-13)12(15)18-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyZUXSLFFZYXSACZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.37
Rot. Bonds4

About benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate

benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate (PubChem CID 71304130) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
PubChem CID71304130
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namebenzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCC1(OS(C)(=O)=O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO5S/c1-13(19-20(2,16)17)9-14(10-13)12(15)18-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyZUXSLFFZYXSACZ-UHFFFAOYSA-N
XLogP1.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.37
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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Related Compounds

benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate
CID 171651383
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167741929
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 174934341
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate?
The IUPAC name of benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate (CID 71304130) is benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate is CC1(OS(C)(=O)=O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate?
The InChIKey is ZUXSLFFZYXSACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(19-20(2,16)17)9-14(10-13)12(15)18-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate?
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate is sourced from PubChem (CID 71304130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).