methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C15H19NO4S — CID 74078880

IUPACmethyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-10-3-6-12(7-4-10)21(18,19)16-11-5-8-14(16)13(9-11)15(17)20-2/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3
InChIKeyVUCYOUXQDPPDNT-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.71
Rot. Bonds3

About methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 74078880) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID74078880
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-10-3-6-12(7-4-10)21(18,19)16-11-5-8-14(16)13(9-11)15(17)20-2/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3
InChIKeyVUCYOUXQDPPDNT-UHFFFAOYSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(1-oxo-2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217629
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
Methyl 2-(4-(tert-butyl)-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217677
Methyl 2-(7-oxo-6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217687
Methyl 2-(6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217699
Methyl 2-(3-oxo-2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217711

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 74078880) is methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CCC1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VUCYOUXQDPPDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-3-6-12(7-4-10)21(18,19)16-11-5-8-14(16)13(9-11)15(17)20-2/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3.
What are the key properties of methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 74078880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).