ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

C18H21NO6S — CID 24889142

IUPACethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H]([C@H](OS(=O)(=O)c3ccc(C)cc3)C1)N2C(C)=O
InChIInChI=1S/C18H21NO6S/c1-4-24-18(21)13-9-15-17(19(15)12(3)20)16(10-13)25-26(22,23)14-7-5-11(2)6-8-14/h5-9,15-17H,4,10H2,1-3H3/t15-,16+,17-,19?/m0/s1
InChIKeyIVZPZLYJTLTBSB-CKIDTQIGSA-N
MW379.43 g/mol
LogP1.56
Rot. Bonds5

About ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 24889142) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID24889142
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Nameethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H]([C@H](OS(=O)(=O)c3ccc(C)cc3)C1)N2C(C)=O
InChIInChI=1S/C18H21NO6S/c1-4-24-18(21)13-9-15-17(19(15)12(3)20)16(10-13)25-26(22,23)14-7-5-11(2)6-8-14/h5-9,15-17H,4,10H2,1-3H3/t15-,16+,17-,19?/m0/s1
InChIKeyIVZPZLYJTLTBSB-CKIDTQIGSA-N
XLogP1.56
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 24888969
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650090
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 160550778
ethyl (5R,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650097
ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate;ethyl (1S,5R,6S)-5-(4-methylphenyl)sulfonyloxybicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 157363483
ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 74955390
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
CID 122188221
ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
CID 166888921
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 24889142) is ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=C[C@H]2[C@@H]([C@H](OS(=O)(=O)c3ccc(C)cc3)C1)N2C(C)=O.
What is the InChIKey of ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is IVZPZLYJTLTBSB-CKIDTQIGSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-4-24-18(21)13-9-15-17(19(15)12(3)20)16(10-13)25-26(22,23)14-7-5-11(2)6-8-14/h5-9,15-17H,4,10H2,1-3H3/t15-,16+,17-,19?/m0/s1.
What are the key properties of ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate?
ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 24889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).