benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate

C14H19NO3S — CID 167741929

IUPACbenzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
SMILESCS(=O)CC1(C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H19NO3S/c1-14(11-19(2)17)9-15(10-14)13(16)18-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyTUVZYBGQUFIKKO-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.02
Rot. Bonds4

About benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate

benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate (PubChem CID 167741929) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
PubChem CID167741929
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namebenzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
SMILESCS(=O)CC1(C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H19NO3S/c1-14(11-19(2)17)9-15(10-14)13(16)18-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyTUVZYBGQUFIKKO-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167737559
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130
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
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate (CID 167741929) is benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate is CS(=O)CC1(C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate?
The InChIKey is TUVZYBGQUFIKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(11-19(2)17)9-15(10-14)13(16)18-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate?
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate is sourced from PubChem (CID 167741929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).