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

C15H19NO5S — CID 14543847

IUPACethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO5S/c1-4-12-13(15(18)21-5-2)16(14(12)17)22(19,20)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m0/s1
InChIKeyGIRZXZOXZGBXIU-QWHCGFSZSA-N
MW325.39 g/mol
LogP1.48
Rot. Bonds5

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

ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (PubChem CID 14543847) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
PubChem CID14543847
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO5S/c1-4-12-13(15(18)21-5-2)16(14(12)17)22(19,20)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m0/s1
InChIKeyGIRZXZOXZGBXIU-QWHCGFSZSA-N
XLogP1.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 134919861
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
Methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 14321658
3-Ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid
CID 1276
2-[[(2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
CID 15934704
2-[[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
CID 15934705
2-[[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
CID 15934706
2-[[3-Ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
CID 15934707
2-[3-Ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid
CID 15934717
2-[[(2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]-methylamino]acetic acid
CID 44367804
(2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid
CID 44602424
Ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
CID 10895632

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (CID 14543847) is ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The InChIKey is GIRZXZOXZGBXIU-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-4-12-13(15(18)21-5-2)16(14(12)17)22(19,20)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 14543847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).