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

C13H17NO4S — CID 92860906

IUPACethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-13(15)12-8-9-14(12)19(16,17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3/t12-/m1/s1
InChIKeyJIMFXGCHYHBKCF-GFCCVEGCSA-N
MW283.35 g/mol
LogP1.32
Rot. Bonds4

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

ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (PubChem CID 92860906) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
PubChem CID92860906
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-13(15)12-8-9-14(12)19(16,17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3/t12-/m1/s1
InChIKeyJIMFXGCHYHBKCF-GFCCVEGCSA-N
XLogP1.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
2-(Butanoyloxy)-N,N,N-trimethylethan-1-aminium 4-methylbenzene-1-sulfonate
CID 24189112
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
Methyl 1-((4-methylphenyl)sulfonyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 496481
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
Ethyl 2-{[(4-methylphenyl)sulfonyl]amino}-5-hexenoate
CID 3587826
Methyl 2-{methyl[(4-methylphenyl)sulfonyl]amino}acetate
CID 3277444

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (CID 92860906) is ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is CCOC(=O)[C@H]1CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The InChIKey is JIMFXGCHYHBKCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-13(15)12-8-9-14(12)19(16,17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 92860906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).