ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

C13H14FNO5S — CID 134919861

IUPACethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](F)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14FNO5S/c1-3-20-13(17)11-10(14)12(16)15(11)21(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-/m1/s1
InChIKeyVILJTSMJVXRJBU-GHMZBOCLSA-N
MW315.32 g/mol
LogP0.80
Rot. Bonds4

About ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (PubChem CID 134919861) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
PubChem CID134919861
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Nameethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](F)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14FNO5S/c1-3-20-13(17)11-10(14)12(16)15(11)21(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-/m1/s1
InChIKeyVILJTSMJVXRJBU-GHMZBOCLSA-N
XLogP0.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
2-Azetidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-
CID 4187683
Methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 14321658
3-Ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid
CID 1276
2-[3-Ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid
CID 15934717
(2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid
CID 44602424
ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 11269209
ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 11337198
ethyl (2S,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 12166093
ethyl (2R,3R)-3-ethenyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 12166094
ethyl (2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543848

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (CID 134919861) is ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](F)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The InChIKey is VILJTSMJVXRJBU-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14FNO5S/c1-3-20-13(17)11-10(14)12(16)15(11)21(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134919861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).