2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C21H28FN3O3 — CID 122026239

About 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122026239) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122026239
• Molecular Formula: C21H28FN3O3
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.21
• IUPAC Name: 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CCC(=Cc3ccccc3F)CC2)C1
• InChI: InChI=1S/C21H28FN3O3/c1-2-24(14-20(26)27)18-12-17(13-18)23-21(28)25-9-7-15(8-10-25)11-16-5-3-4-6-19(16)22/h3-6,11,17-18H,2,7-10,12-14H2,1H3,(H,23,28)(H,26,27)
• InChIKey: YSIJKVPFIGWPAZ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122026239) is 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCC(=Cc3ccccc3F)CC2)C1.

What is the InChIKey of 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The InChIKey is YSIJKVPFIGWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-2-24(14-20(26)27)18-12-17(13-18)23-21(28)25-9-7-15(8-10-25)11-16-5-3-4-6-19(16)22/h3-6,11,17-18H,2,7-10,12-14H2,1H3,(H,23,28)(H,26,27).

What are the key properties of 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 389.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[4-[(2-fluorophenyl)methylidene]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).