tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

C18H21NO4S — CID 11046262

IUPACtert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@@H]3C=C[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-12-5-8-14(9-6-12)24(21,22)16-11-13-7-10-15(16)19(13)17(20)23-18(2,3)4/h5-11,13,15H,1-4H3/t13-,15+/m0/s1
InChIKeyDSEJXEOLOHIGIZ-DZGCQCFKSA-N
MW347.44 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 11046262) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID11046262
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nametert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@@H]3C=C[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-12-5-8-14(9-6-12)24(21,22)16-11-13-7-10-15(16)19(13)17(20)23-18(2,3)4/h5-11,13,15H,1-4H3/t13-,15+/m0/s1
InChIKeyDSEJXEOLOHIGIZ-DZGCQCFKSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.21
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 tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 11046262) is tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is Cc1ccc(S(=O)(=O)C2=C[C@@H]3C=C[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is DSEJXEOLOHIGIZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-5-8-14(9-6-12)24(21,22)16-11-13-7-10-15(16)19(13)17(20)23-18(2,3)4/h5-11,13,15H,1-4H3/t13-,15+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 11046262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).