3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid

C18H21N3O5 — CID 120700531

About 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120700531) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
• PubChem CID: 120700531
• Molecular Formula: C18H21N3O5
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.15
• IUPAC Name: 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
• SMILES: CCOC1CC(NC(=O)c2cc(-c3cccnc3)on2)(C(=O)O)C1(C)C
• InChI: InChI=1S/C18H21N3O5/c1-4-25-14-9-18(16(23)24,17(14,2)3)20-15(22)12-8-13(26-21-12)11-6-5-7-19-10-11/h5-8,10,14H,4,9H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: DMOJGEKAVWMONC-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120700531) is 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc(-c3cccnc3)on2)(C(=O)O)C1(C)C.

What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?

The InChIKey is DMOJGEKAVWMONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-4-25-14-9-18(16(23)24,17(14,2)3)20-15(22)12-8-13(26-21-12)11-6-5-7-19-10-11/h5-8,10,14H,4,9H2,1-3H3,(H,20,22)(H,23,24).

What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid?

3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-2,2-dimethyl-1-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).