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

C33H39NO10S2 — CID 157363483

IUPACethyl (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
SMILESCCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1=C[C@@H]2N[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H20O5S.C16H19NO5S/c1-3-21-17(18)13-8-12-9-15(12)16(10-13)22-23(19,20)14-6-4-11(2)5-7-14;1-3-21-16(18)11-8-13-15(17-13)14(9-11)22-23(19,20)12-6-4-10(2)5-7-12/h4-8,12,15-16H,3,9-10H2,1-2H3;4-8,13-15,17H,3,9H2,1-2H3/t12-,15+,16-;13-,14+,15-/m10/s1
InChIKeyBIXGFJJRLPWAOF-KVWYEGHUSA-N
MW673.81 g/mol
LogP3.90
Rot. Bonds10

About 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

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 (PubChem CID 157363483) has the molecular formula C33H39NO10S2 and a molecular weight of 673.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID157363483
Molecular FormulaC33H39NO10S2
Molecular Weight673.81 g/mol
Exact Mass673.20
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1=C[C@@H]2N[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H20O5S.C16H19NO5S/c1-3-21-17(18)13-8-12-9-15(12)16(10-13)22-23(19,20)14-6-4-11(2)5-7-14;1-3-21-16(18)11-8-13-15(17-13)14(9-11)22-23(19,20)12-6-4-10(2)5-7-12/h4-8,12,15-16H,3,9-10H2,1-2H3;4-8,13-15,17H,3,9H2,1-2H3/t12-,15+,16-;13-,14+,15-/m10/s1
InChIKeyBIXGFJJRLPWAOF-KVWYEGHUSA-N
XLogP3.90
TPSA161.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 24888969
ethyl (1S,5R,6S)-7-acetyl-5-(4-methylphenyl)sulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 24889142
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
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C[C@@H]2C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.CCOC(=O)C1=C[C@@H]2N[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 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?
The InChIKey is BIXGFJJRLPWAOF-KVWYEGHUSA-N. The full InChI is InChI=1S/C17H20O5S.C16H19NO5S/c1-3-21-17(18)13-8-12-9-15(12)16(10-13)22-23(19,20)14-6-4-11(2)5-7-14;1-3-21-16(18)11-8-13-15(17-13)14(9-11)22-23(19,20)12-6-4-10(2)5-7-12/h4-8,12,15-16H,3,9-10H2,1-2H3;4-8,13-15,17H,3,9H2,1-2H3/t12-,15+,16-;13-,14+,15-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 673.81 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157363483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).