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

C21H30FN3O3 — CID 122026887

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

2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122026887) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122026887
• Molecular Formula: C21H30FN3O3
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.23
• IUPAC Name: 2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CCC(Cc3cccc(F)c3)CC2)C1
• InChI: InChI=1S/C21H30FN3O3/c1-2-24(14-20(26)27)19-12-18(13-19)23-21(28)25-8-6-15(7-9-25)10-16-4-3-5-17(22)11-16/h3-5,11,15,18-19H,2,6-10,12-14H2,1H3,(H,23,28)(H,26,27)
• InChIKey: JSKFASVHAUZEHD-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122026887) is 2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

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

The canonical SMILES for 2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCC(Cc3cccc(F)c3)CC2)C1.

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

The InChIKey is JSKFASVHAUZEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-2-24(14-20(26)27)19-12-18(13-19)23-21(28)25-8-6-15(7-9-25)10-16-4-3-5-17(22)11-16/h3-5,11,15,18-19H,2,6-10,12-14H2,1H3,(H,23,28)(H,26,27).

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

2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 391.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).