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

C21H27N3O6S — CID 24747171

IUPACmethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O
InChIInChI=1S/C21H27N3O6S/c1-13(25)22-10-11-23-21(27)24-15-6-9-18(24)19(20(26)30-2)17(12-15)14-4-7-16(8-5-14)31(3,28)29/h4-5,7-8,15,18H,6,9-12H2,1-3H3,(H,22,25)(H,23,27)/t15-,18+/m0/s1
InChIKeyNUKMQUYMDUQDSR-MAUKXSAKSA-N
MW449.53 g/mol
LogP1.10
Rot. Bonds6

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

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747171) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747171
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O
InChIInChI=1S/C21H27N3O6S/c1-13(25)22-10-11-23-21(27)24-15-6-9-18(24)19(20(26)30-2)17(12-15)14-4-7-16(8-5-14)31(3,28)29/h4-5,7-8,15,18H,6,9-12H2,1-3H3,(H,22,25)(H,23,27)/t15-,18+/m0/s1
InChIKeyNUKMQUYMDUQDSR-MAUKXSAKSA-N
XLogP1.10
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747171) is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-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)NCCNC(C)=O.
What is the InChIKey of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NUKMQUYMDUQDSR-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-13(25)22-10-11-23-21(27)24-15-6-9-18(24)19(20(26)30-2)17(12-15)14-4-7-16(8-5-14)31(3,28)29/h4-5,7-8,15,18H,6,9-12H2,1-3H3,(H,22,25)(H,23,27)/t15-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).