ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C24H28N2O6 — CID 40943702

About ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 40943702) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 40943702
• Molecular Formula: C24H28N2O6
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.19
• IUPAC Name: ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1
• InChI: InChI=1S/C24H28N2O6/c1-4-31-24(30)22-16(3)25-15(2)21(22)19(27)14-32-23(29)18-12-20(28)26(13-18)11-10-17-8-6-5-7-9-17/h5-9,18,25H,4,10-14H2,1-3H3/t18-/m0/s1
• InChIKey: GOAWHZUXOLKFSG-SFHVURJKSA-N
• XLogP: 2.63
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 40943702) is ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1.

What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

The InChIKey is GOAWHZUXOLKFSG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-31-24(30)22-16(3)25-15(2)21(22)19(27)14-32-23(29)18-12-20(28)26(13-18)11-10-17-8-6-5-7-9-17/h5-9,18,25H,4,10-14H2,1-3H3/t18-/m0/s1.

What are the key properties of ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate?

ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 40943702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).