ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

C22H33N3O4 — CID 50805556

About ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 50805556) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 50805556
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)N3CCCC3)C2)c1C
• InChI: InChI=1S/C22H33N3O4/c1-4-29-22(28)20-15(2)18(16(3)23-20)9-10-19(26)25-13-7-8-17(14-25)21(27)24-11-5-6-12-24/h17,23H,4-14H2,1-3H3
• InChIKey: VMDXGLRLSNTUHX-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (CID 50805556) is ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)N3CCCC3)C2)c1C.

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

The InChIKey is VMDXGLRLSNTUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-4-29-22(28)20-15(2)18(16(3)23-20)9-10-19(26)25-13-7-8-17(14-25)21(27)24-11-5-6-12-24/h17,23H,4-14H2,1-3H3.

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

ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50805556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).