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

C24H25FN2O5S — CID 24747223

IUPACmethyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-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(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H25FN2O5S/c1-32-23(28)22-20(16-5-10-19(11-6-16)33(2,30)31)13-18-9-12-21(22)27(18)24(29)26-14-15-3-7-17(25)8-4-15/h3-8,10-11,18,21H,9,12-14H2,1-2H3,(H,26,29)/t18-,21+/m0/s1
InChIKeyNHONQVAVKGTBDY-GHTZIAJQSA-N
MW472.54 g/mol
LogP3.30
Rot. Bonds5

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

methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747223) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747223
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Namemethyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-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(=O)NCc1ccc(F)cc1
InChIInChI=1S/C24H25FN2O5S/c1-32-23(28)22-20(16-5-10-19(11-6-16)33(2,30)31)13-18-9-12-21(22)27(18)24(29)26-14-15-3-7-17(25)8-4-15/h3-8,10-11,18,21H,9,12-14H2,1-2H3,(H,26,29)/t18-,21+/m0/s1
InChIKeyNHONQVAVKGTBDY-GHTZIAJQSA-N
XLogP3.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747223) is methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-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(=O)NCc1ccc(F)cc1.
What is the InChIKey of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NHONQVAVKGTBDY-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-32-23(28)22-20(16-5-10-19(11-6-16)33(2,30)31)13-18-9-12-21(22)27(18)24(29)26-14-15-3-7-17(25)8-4-15/h3-8,10-11,18,21H,9,12-14H2,1-2H3,(H,26,29)/t18-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).