ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C16H19NO4S — CID 11336215

IUPACethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-3-21-16(18)15-12-6-7-13(10-12)17(15)22(19,20)14-8-4-11(2)5-9-14/h4-9,12-13,15H,3,10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyPQQJISXTXJAUJL-GUTXKFCHSA-N
MW321.40 g/mol
LogP1.88
Rot. Bonds4

About ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 11336215) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID11336215
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Nameethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-3-21-16(18)15-12-6-7-13(10-12)17(15)22(19,20)14-8-4-11(2)5-9-14/h4-9,12-13,15H,3,10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyPQQJISXTXJAUJL-GUTXKFCHSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 11336215) is ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is PQQJISXTXJAUJL-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-3-21-16(18)15-12-6-7-13(10-12)17(15)22(19,20)14-8-4-11(2)5-9-14/h4-9,12-13,15H,3,10H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 11336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).