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

C20H27NO5S — CID 72812018

IUPACtert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C23C=CC(C2CCO)N(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C20H27NO5S/c1-14-5-7-15(8-6-14)27(24,25)20-11-9-17(16(20)10-12-22)21(13-20)18(23)26-19(2,3)4/h5-9,11,16-17,22H,10,12-13H2,1-4H3
InChIKeyFSORYOVPXWIVRG-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.70
Rot. Bonds4

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

tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 72812018) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID72812018
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Nametert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)C23C=CC(C2CCO)N(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C20H27NO5S/c1-14-5-7-15(8-6-14)27(24,25)20-11-9-17(16(20)10-12-22)21(13-20)18(23)26-19(2,3)4/h5-9,11,16-17,22H,10,12-13H2,1-4H3
InChIKeyFSORYOVPXWIVRG-UHFFFAOYSA-N
XLogP2.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 72812018) is tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1ccc(S(=O)(=O)C23C=CC(C2CCO)N(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FSORYOVPXWIVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-14-5-7-15(8-6-14)27(24,25)20-11-9-17(16(20)10-12-22)21(13-20)18(23)26-19(2,3)4/h5-9,11,16-17,22H,10,12-13H2,1-4H3.
What are the key properties of tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-hydroxyethyl)-4-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 72812018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).