benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate

C13H16N2O5S — CID 139367483

IUPACbenzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
SMILESCS(=O)(=O)NC(=O)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H16N2O5S/c1-21(18,19)14-12(16)11-7-15(8-11)13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,16)
InChIKeyXYSKIWFKDXQBFC-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.33
Rot. Bonds4

About benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate

benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate (PubChem CID 139367483) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
PubChem CID139367483
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namebenzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
SMILESCS(=O)(=O)NC(=O)C1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H16N2O5S/c1-21(18,19)14-12(16)11-7-15(8-11)13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,16)
InChIKeyXYSKIWFKDXQBFC-UHFFFAOYSA-N
XLogP0.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-(oxetan-3-ylcarbamoyl)azetidine-1-carboxylate
CID 142435325
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
CID 139343837
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate (CID 139367483) is benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate is CS(=O)(=O)NC(=O)C1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate?
The InChIKey is XYSKIWFKDXQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21(18,19)14-12(16)11-7-15(8-11)13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,16).
What are the key properties of benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate?
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate is sourced from PubChem (CID 139367483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).