methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H23NO3S — CID 45481773

IUPACmethyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)=O)cc1)N2C
InChIInChI=1S/C17H23NO3S/c1-18-12-6-9-15(18)16(17(19)21-2)14(10-12)11-4-7-13(8-5-11)22(3)20/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+,22?/m1/s1
InChIKeyYBLWMYFOFQPXMI-UEXOWVPHSA-N
MW321.44 g/mol
LogP2.16
Rot. Bonds3

About methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 45481773) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID45481773
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)=O)cc1)N2C
InChIInChI=1S/C17H23NO3S/c1-18-12-6-9-15(18)16(17(19)21-2)14(10-12)11-4-7-13(8-5-11)22(3)20/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+,22?/m1/s1
InChIKeyYBLWMYFOFQPXMI-UEXOWVPHSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 45481773) is methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)=O)cc1)N2C.
What is the InChIKey of methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YBLWMYFOFQPXMI-UEXOWVPHSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-18-12-6-9-15(18)16(17(19)21-2)14(10-12)11-4-7-13(8-5-11)22(3)20/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+,22?/m1/s1.
What are the key properties of methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-8-methyl-3-(4-methylsulfinylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 45481773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).