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

C21H26N2O5S — CID 24747198

IUPACmethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1
InChIInChI=1S/C21H26N2O5S/c1-28-20(24)19-17(14-5-8-16(9-6-14)29(2,26)27)11-15-7-10-18(19)23(15)21(25)22-12-13-3-4-13/h5-6,8-9,13,15,18H,3-4,7,10-12H2,1-2H3,(H,22,25)/t15-,18+/m0/s1
InChIKeyKZISCWXOFWIHMP-MAUKXSAKSA-N
MW418.52 g/mol
LogP2.37
Rot. Bonds5

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

methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747198) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747198
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1
InChIInChI=1S/C21H26N2O5S/c1-28-20(24)19-17(14-5-8-16(9-6-14)29(2,26)27)11-15-7-10-18(19)23(15)21(25)22-12-13-3-4-13/h5-6,8-9,13,15,18H,3-4,7,10-12H2,1-2H3,(H,22,25)/t15-,18+/m0/s1
InChIKeyKZISCWXOFWIHMP-MAUKXSAKSA-N
XLogP2.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
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)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747198) is methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-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)NCC1CC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KZISCWXOFWIHMP-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-28-20(24)19-17(14-5-8-16(9-6-14)29(2,26)27)11-15-7-10-18(19)23(15)21(25)22-12-13-3-4-13/h5-6,8-9,13,15,18H,3-4,7,10-12H2,1-2H3,(H,22,25)/t15-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.37, 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-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).