methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

C12H15NO4S — CID 102306773

IUPACmethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-9-3-5-10(6-4-9)18(15,16)13-8-7-11(13)12(14)17-2/h3-6,11H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyPVBGMGZHVFMCPX-LLVKDONJSA-N
MW269.32 g/mol
LogP0.93
Rot. Bonds3

About methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (PubChem CID 102306773) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
PubChem CID102306773
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-9-3-5-10(6-4-9)18(15,16)13-8-7-11(13)12(14)17-2/h3-6,11H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyPVBGMGZHVFMCPX-LLVKDONJSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
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methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (CID 102306773) is methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is COC(=O)[C@H]1CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The InChIKey is PVBGMGZHVFMCPX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-3-5-10(6-4-9)18(15,16)13-8-7-11(13)12(14)17-2/h3-6,11H,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 102306773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).