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

C18H29N5O3 — CID 122025408

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

2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122025408) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122025408
• Molecular Formula: C18H29N5O3
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.23
• IUPAC Name: 2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CCC(Cn3cccn3)CC2)C1
• InChI: InChI=1S/C18H29N5O3/c1-2-21(13-17(24)25)16-10-15(11-16)20-18(26)22-8-4-14(5-9-22)12-23-7-3-6-19-23/h3,6-7,14-16H,2,4-5,8-13H2,1H3,(H,20,26)(H,24,25)
• InChIKey: AOQMOWANCOLMEF-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122025408) is 2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

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

The canonical SMILES for 2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCC(Cn3cccn3)CC2)C1.

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

The InChIKey is AOQMOWANCOLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-2-21(13-17(24)25)16-10-15(11-16)20-18(26)22-8-4-14(5-9-22)12-23-7-3-6-19-23/h3,6-7,14-16H,2,4-5,8-13H2,1H3,(H,20,26)(H,24,25).

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

2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 363.46 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).