tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C22H29NO6S — CID 10646541

IUPACtert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2=CCC[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29NO6S/c1-15-8-11-17(12-9-15)30(26,27)28-14-20(24)18-7-5-6-16-10-13-19(18)23(16)21(25)29-22(2,3)4/h7-9,11-12,16,19H,5-6,10,13-14H2,1-4H3/t16-,19-/m1/s1
InChIKeyVJDJNQPERTWOKF-VQIMIIECSA-N
MW435.54 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 10646541) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID10646541
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Nametert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2=CCC[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29NO6S/c1-15-8-11-17(12-9-15)30(26,27)28-14-20(24)18-7-5-6-16-10-13-19(18)23(16)21(25)29-22(2,3)4/h7-9,11-12,16,19H,5-6,10,13-14H2,1-4H3/t16-,19-/m1/s1
InChIKeyVJDJNQPERTWOKF-VQIMIIECSA-N
XLogP3.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11762861
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (4S,6S)-8-[(4-methylphenyl)sulfonyloxymethyl]-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
CID 58894166
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 10646541) is tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is Cc1ccc(S(=O)(=O)OCC(=O)C2=CCC[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is VJDJNQPERTWOKF-VQIMIIECSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-15-8-11-17(12-9-15)30(26,27)28-14-20(24)18-7-5-6-16-10-13-19(18)23(16)21(25)29-22(2,3)4/h7-9,11-12,16,19H,5-6,10,13-14H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 10646541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).