methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C17H21NO4S — CID 42628107

IUPACmethyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H21NO4S/c1-18-12-6-9-15(18)16(17(19)22-2)14(10-12)11-4-7-13(8-5-11)23(3,20)21/h4-5,7-8,12,15H,6,9-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyVQBCCPOLJOUJOP-SWLSCSKDSA-N
MW335.43 g/mol
LogP1.88
Rot. Bonds3

About methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 42628107) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID42628107
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H21NO4S/c1-18-12-6-9-15(18)16(17(19)22-2)14(10-12)11-4-7-13(8-5-11)23(3,20)21/h4-5,7-8,12,15H,6,9-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyVQBCCPOLJOUJOP-SWLSCSKDSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 42628107) is methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is VQBCCPOLJOUJOP-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-18-12-6-9-15(18)16(17(19)22-2)14(10-12)11-4-7-13(8-5-11)23(3,20)21/h4-5,7-8,12,15H,6,9-10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 42628107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).