ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate

C21H33N3O3+2 — CID 8773037

About ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8773037) has the molecular formula C21H33N3O3+2 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
• PubChem CID: 8773037
• Molecular Formula: C21H33N3O3+2
• Molecular Weight: 375.51 g/mol
• Exact Mass: 375.25
• IUPAC Name: ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
• SMILES: CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)CC1
• InChI: InChI=1S/C21H31N3O3/c1-2-27-21(26)18-9-13-24(14-10-18)16-20(25)22-19-7-5-17(6-8-19)15-23-11-3-4-12-23/h5-8,18H,2-4,9-16H2,1H3,(H,22,25)/p+2
• InChIKey: VDEARHFYCQBGGD-UHFFFAOYSA-P
• XLogP: -0.34
• TPSA: 64.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.51
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate (CID 8773037) is ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C[NH+]3CCCC3)cc2)CC1.

What is the InChIKey of ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate?

The InChIKey is VDEARHFYCQBGGD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H31N3O3/c1-2-27-21(26)18-9-13-24(14-10-18)16-20(25)22-19-7-5-17(6-8-19)15-23-11-3-4-12-23/h5-8,18H,2-4,9-16H2,1H3,(H,22,25)/p+2.

What are the key properties of ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate?

ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 375.51 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8773037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).