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

C22H28N2O5S — CID 24747294

IUPACmethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-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(=O)N1CCCCC1
InChIInChI=1S/C22H28N2O5S/c1-29-21(25)20-18(15-6-9-17(10-7-15)30(2,27)28)14-16-8-11-19(20)24(16)22(26)23-12-4-3-5-13-23/h6-7,9-10,16,19H,3-5,8,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyHRVMBVICPIIQNE-QFBILLFUSA-N
MW432.54 g/mol
LogP2.86
Rot. Bonds3

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

methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747294) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747294
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-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(=O)N1CCCCC1
InChIInChI=1S/C22H28N2O5S/c1-29-21(25)20-18(15-6-9-17(10-7-15)30(2,27)28)14-16-8-11-19(20)24(16)22(26)23-12-4-3-5-13-23/h6-7,9-10,16,19H,3-5,8,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyHRVMBVICPIIQNE-QFBILLFUSA-N
XLogP2.86
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747294) is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-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(=O)N1CCCCC1.
What is the InChIKey of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is HRVMBVICPIIQNE-QFBILLFUSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-29-21(25)20-18(15-6-9-17(10-7-15)30(2,27)28)14-16-8-11-19(20)24(16)22(26)23-12-4-3-5-13-23/h6-7,9-10,16,19H,3-5,8,11-14H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).