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

C20H24N2O5S — CID 24747186

IUPACmethyl (1R,5S)-8-(cyclopropylcarbamoyl)-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)NC1CC1
InChIInChI=1S/C20H24N2O5S/c1-27-19(23)18-16(12-3-8-15(9-4-12)28(2,25)26)11-14-7-10-17(18)22(14)20(24)21-13-5-6-13/h3-4,8-9,13-14,17H,5-7,10-11H2,1-2H3,(H,21,24)/t14-,17+/m0/s1
InChIKeyFPNHCBOYRSELLR-WMLDXEAASA-N
MW404.49 g/mol
LogP2.13
Rot. Bonds4

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

methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747186) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747186
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl (1R,5S)-8-(cyclopropylcarbamoyl)-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)NC1CC1
InChIInChI=1S/C20H24N2O5S/c1-27-19(23)18-16(12-3-8-15(9-4-12)28(2,25)26)11-14-7-10-17(18)22(14)20(24)21-13-5-6-13/h3-4,8-9,13-14,17H,5-7,10-11H2,1-2H3,(H,21,24)/t14-,17+/m0/s1
InChIKeyFPNHCBOYRSELLR-WMLDXEAASA-N
XLogP2.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.13
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-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747186) is methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclopropylcarbamoyl)-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)NC1CC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is FPNHCBOYRSELLR-WMLDXEAASA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-27-19(23)18-16(12-3-8-15(9-4-12)28(2,25)26)11-14-7-10-17(18)22(14)20(24)21-13-5-6-13/h3-4,8-9,13-14,17H,5-7,10-11H2,1-2H3,(H,21,24)/t14-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).