ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

C14H19NO4S — CID 135065552

IUPACethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-4-19-14(16)13-11(3)9-15(13)20(17,18)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyCXUYFQFDXSRCLK-WCQYABFASA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds4

About ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (PubChem CID 135065552) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
PubChem CID135065552
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-4-19-14(16)13-11(3)9-15(13)20(17,18)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyCXUYFQFDXSRCLK-WCQYABFASA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.57
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
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
3-Methyl-2-(5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)butanoic acid methyl ester
CID 16746545
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (CID 135065552) is ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The InChIKey is CXUYFQFDXSRCLK-WCQYABFASA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-19-14(16)13-11(3)9-15(13)20(17,18)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 135065552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).