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

C20H26N2O5S — CID 24747293

IUPACmethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-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)NC(C)C
InChIInChI=1S/C20H26N2O5S/c1-12(2)21-20(24)22-14-7-10-17(22)18(19(23)27-3)16(11-14)13-5-8-15(9-6-13)28(4,25)26/h5-6,8-9,12,14,17H,7,10-11H2,1-4H3,(H,21,24)/t14-,17+/m0/s1
InChIKeyYHQBMKXDIWIFIZ-WMLDXEAASA-N
MW406.50 g/mol
LogP2.37
Rot. Bonds4

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

methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747293) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747293
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-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)NC(C)C
InChIInChI=1S/C20H26N2O5S/c1-12(2)21-20(24)22-14-7-10-17(22)18(19(23)27-3)16(11-14)13-5-8-15(9-6-13)28(4,25)26/h5-6,8-9,12,14,17H,7,10-11H2,1-4H3,(H,21,24)/t14-,17+/m0/s1
InChIKeyYHQBMKXDIWIFIZ-WMLDXEAASA-N
XLogP2.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747293) is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-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)NC(C)C.
What is the InChIKey of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YHQBMKXDIWIFIZ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-12(2)21-20(24)22-14-7-10-17(22)18(19(23)27-3)16(11-14)13-5-8-15(9-6-13)28(4,25)26/h5-6,8-9,12,14,17H,7,10-11H2,1-4H3,(H,21,24)/t14-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).