2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde

C21H22Cl2N2O3 — CID 130225863

About 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde

2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde (PubChem CID 130225863) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde
• PubChem CID: 130225863
• Molecular Formula: C21H22Cl2N2O3
• Molecular Weight: 421.32 g/mol
• Exact Mass: 420.10
• IUPAC Name: 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde
• SMILES: O=CN1CCC2(CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C2)C1
• InChI: InChI=1S/C21H22Cl2N2O3/c22-16-2-1-3-17(23)18(16)19-15(20(28-24-19)13-4-5-13)10-27-14-8-21(9-14)6-7-25(11-21)12-26/h1-3,12-14H,4-11H2
• InChIKey: VCZZGBXXWUYTLG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde?

The IUPAC name of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde (CID 130225863) is 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde.

What is the SMILES notation for 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde?

The canonical SMILES for 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde is O=CN1CCC2(CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C2)C1.

What is the InChIKey of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde?

The InChIKey is VCZZGBXXWUYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-16-2-1-3-17(23)18(16)19-15(20(28-24-19)13-4-5-13)10-27-14-8-21(9-14)6-7-25(11-21)12-26/h1-3,12-14H,4-11H2.

What are the key properties of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde?

2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde has a molecular weight of 421.32 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde is sourced from PubChem (CID 130225863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).