[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate

C22H28N2O5S — CID 55376412

IUPAC[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCCN2S(C)(=O)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-16-14-19(17(2)23(16)13-11-18-8-5-4-6-9-18)21(25)15-29-22(26)20-10-7-12-24(20)30(3,27)28/h4-6,8-9,14,20H,7,10-13,15H2,1-3H3
InChIKeyXRJANHTVOCYCFC-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.50
Rot. Bonds8

About [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate

[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55376412) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55376412
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCCN2S(C)(=O)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-16-14-19(17(2)23(16)13-11-18-8-5-4-6-9-18)21(25)15-29-22(26)20-10-7-12-24(20)30(3,27)28/h4-6,8-9,14,20H,7,10-13,15H2,1-3H3
InChIKeyXRJANHTVOCYCFC-UHFFFAOYSA-N
XLogP2.50
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944215
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CID 55943711
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944738
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CID 56504967
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CID 35335766
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CID 3407189
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CID 16606998
1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442858
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003542
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502270
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 4791820
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate (CID 55376412) is [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate is Cc1cc(C(=O)COC(=O)C2CCCN2S(C)(=O)=O)c(C)n1CCc1ccccc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is XRJANHTVOCYCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16-14-19(17(2)23(16)13-11-18-8-5-4-6-9-18)21(25)15-29-22(26)20-10-7-12-24(20)30(3,27)28/h4-6,8-9,14,20H,7,10-13,15H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate?
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55376412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).