ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate

C22H26FN3O4 — CID 56526118

About ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate

ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate (PubChem CID 56526118) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate
• PubChem CID: 56526118
• Molecular Formula: C22H26FN3O4
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.19
• IUPAC Name: ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate
• SMILES: CCOC(=O)CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(F)cc1
• InChI: InChI=1S/C22H26FN3O4/c1-2-30-21(28)15-25(13-16-5-7-18(23)8-6-16)14-20(27)17-11-19(24-12-17)22(29)26-9-3-4-10-26/h5-8,11-12,24H,2-4,9-10,13-15H2,1H3
• InChIKey: HOVNUFOAVOZZLB-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate?

The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate (CID 56526118) is ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate.

What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate?

The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate is CCOC(=O)CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccc(F)cc1.

What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate?

The InChIKey is HOVNUFOAVOZZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-2-30-21(28)15-25(13-16-5-7-18(23)8-6-16)14-20(27)17-11-19(24-12-17)22(29)26-9-3-4-10-26/h5-8,11-12,24H,2-4,9-10,13-15H2,1H3.

What are the key properties of ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate?

ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate has a molecular weight of 415.47 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetate is sourced from PubChem (CID 56526118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).