tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29NO5S — CID 87603918

IUPACtert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO5S/c1-14-5-9-18(10-6-14)27(23,24)25-13-15-11-16-7-8-17(12-15)21(16)19(22)26-20(2,3)4/h5-6,9-10,15-17H,7-8,11-13H2,1-4H3
InChIKeyCLCWOWQIWRYULK-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 87603918) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID87603918
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO5S/c1-14-5-9-18(10-6-14)27(23,24)25-13-15-11-16-7-8-17(12-15)21(16)19(22)26-20(2,3)4/h5-6,9-10,15-17H,7-8,11-13H2,1-4H3
InChIKeyCLCWOWQIWRYULK-UHFFFAOYSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 87603918) is tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(S(=O)(=O)OCC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CLCWOWQIWRYULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-14-5-9-18(10-6-14)27(23,24)25-13-15-11-16-7-8-17(12-15)21(16)19(22)26-20(2,3)4/h5-6,9-10,15-17H,7-8,11-13H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 87603918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).