ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate

C17H23NO5S — CID 90429347

IUPACethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)C[C@]1(C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-5-23-16(20)13(3)10-17(14(4)19)11-18(17)24(21,22)15-8-6-12(2)7-9-15/h6-9,13H,5,10-11H2,1-4H3/t13-,17-,18?/m1/s1
InChIKeyPDTJWDHDCXZXRW-WROHLXEZSA-N
MW353.44 g/mol
LogP1.92
Rot. Bonds7

About ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate

ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate (PubChem CID 90429347) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
PubChem CID90429347
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)C[C@]1(C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-5-23-16(20)13(3)10-17(14(4)19)11-18(17)24(21,22)15-8-6-12(2)7-9-15/h6-9,13H,5,10-11H2,1-4H3/t13-,17-,18?/m1/s1
InChIKeyPDTJWDHDCXZXRW-WROHLXEZSA-N
XLogP1.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
methyl (1S,4S,6S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 132548315
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl (2R)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102450742
[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
CID 59205747
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 7295598
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate (CID 90429347) is ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate is CCOC(=O)[C@H](C)C[C@]1(C(C)=O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate?
The InChIKey is PDTJWDHDCXZXRW-WROHLXEZSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-5-23-16(20)13(3)10-17(14(4)19)11-18(17)24(21,22)15-8-6-12(2)7-9-15/h6-9,13H,5,10-11H2,1-4H3/t13-,17-,18?/m1/s1.
What are the key properties of ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate?
ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate has a molecular weight of 353.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 90429347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).