methyl 3-methylsulfonylazetidine-1-carboxylate

C6H11NO4S — CID 176706532

IUPACmethyl 3-methylsulfonylazetidine-1-carboxylate
SMILESCOC(=O)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C6H11NO4S/c1-11-6(8)7-3-5(4-7)12(2,9)10/h5H,3-4H2,1-2H3
InChIKeyGCUBBRSJTVMDAS-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.52
Rot. Bonds1

About methyl 3-methylsulfonylazetidine-1-carboxylate

methyl 3-methylsulfonylazetidine-1-carboxylate (PubChem CID 176706532) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is methyl 3-methylsulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfonylazetidine-1-carboxylate
PubChem CID176706532
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Namemethyl 3-methylsulfonylazetidine-1-carboxylate
SMILESCOC(=O)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C6H11NO4S/c1-11-6(8)7-3-5(4-7)12(2,9)10/h5H,3-4H2,1-2H3
InChIKeyGCUBBRSJTVMDAS-UHFFFAOYSA-N
XLogP-0.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-aminoazetidine-1-carboxylate
CID 18331259
methyl (3S,5R)-3,5-dimethyl-4-(methylamino)piperazine-1-carboxylate
CID 146514103
methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134346989
methyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 130738551
methyl 8-azabicyclo[4.3.2]undecane-8-carboxylate
CID 90845104
methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 130815114
methyl 3-(1-aminocyclopropyl)azetidine-1-carboxylate
CID 83905819
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
methyl 3-(methoxycarbonylamino)-5-methylpiperidine-1-carboxylate
CID 112543137
methyl (3aS,6aR)-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 143839287
dimethyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 10130414
4-amino-1-methoxycarbonylpyrrolidine-3-carboxylic acid
CID 45089180

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonylazetidine-1-carboxylate?
The IUPAC name of methyl 3-methylsulfonylazetidine-1-carboxylate (CID 176706532) is methyl 3-methylsulfonylazetidine-1-carboxylate.
What is the SMILES notation for methyl 3-methylsulfonylazetidine-1-carboxylate?
The canonical SMILES for methyl 3-methylsulfonylazetidine-1-carboxylate is COC(=O)N1CC(S(C)(=O)=O)C1.
What is the InChIKey of methyl 3-methylsulfonylazetidine-1-carboxylate?
The InChIKey is GCUBBRSJTVMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-11-6(8)7-3-5(4-7)12(2,9)10/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-methylsulfonylazetidine-1-carboxylate?
methyl 3-methylsulfonylazetidine-1-carboxylate has a molecular weight of 193.22 g/mol, XLogP of -0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonylazetidine-1-carboxylate is sourced from PubChem (CID 176706532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).