tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C18H23NO5S — CID 85410122

IUPACtert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2C(O)C3C=CC2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO5S/c1-11-5-7-12(8-6-11)25(22,23)16-14-10-9-13(15(16)20)19(14)17(21)24-18(2,3)4/h5-10,13-16,20H,1-4H3
InChIKeyHEAIOYWOPVVORW-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 85410122) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID85410122
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nametert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2C(O)C3C=CC2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO5S/c1-11-5-7-12(8-6-11)25(22,23)16-14-10-9-13(15(16)20)19(14)17(21)24-18(2,3)4/h5-10,13-16,20H,1-4H3
InChIKeyHEAIOYWOPVVORW-UHFFFAOYSA-N
XLogP2.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
Tert-butyl 3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 66815425
tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 66820815
tert-butyl (2R,4S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 67495456
Tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 174643878
tert-butyl (2R,3R)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
CID 10571906
tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
CID 10619850
Tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72812018
tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate
CID 134877711
tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 134877777
tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 134877793
tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 139037347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 85410122) is tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is Cc1ccc(S(=O)(=O)C2C(O)C3C=CC2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is HEAIOYWOPVVORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-11-5-7-12(8-6-11)25(22,23)16-14-10-9-13(15(16)20)19(14)17(21)24-18(2,3)4/h5-10,13-16,20H,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 85410122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).