[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate

C21H22ClN3O3 — CID 90913185

About [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate (PubChem CID 90913185) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate.

Molecular Properties

• Compound Name: [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate
• PubChem CID: 90913185
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate
• SMILES: Cc1ccc(C2=CC3(CCN(OC(=O)Nc4cccc(Cl)c4)CC3)ON2)cc1
• InChI: InChI=1S/C21H22ClN3O3/c1-15-5-7-16(8-6-15)19-14-21(28-24-19)9-11-25(12-10-21)27-20(26)23-18-4-2-3-17(22)13-18/h2-8,13-14,24H,9-12H2,1H3,(H,23,26)
• InChIKey: ZOIBGBUXNAOOKR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate?

The IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate (CID 90913185) is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate.

What is the SMILES notation for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate?

The canonical SMILES for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate is Cc1ccc(C2=CC3(CCN(OC(=O)Nc4cccc(Cl)c4)CC3)ON2)cc1.

What is the InChIKey of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate?

The InChIKey is ZOIBGBUXNAOOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-15-5-7-16(8-6-15)19-14-21(28-24-19)9-11-25(12-10-21)27-20(26)23-18-4-2-3-17(22)13-18/h2-8,13-14,24H,9-12H2,1H3,(H,23,26).

What are the key properties of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate?

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate has a molecular weight of 399.88 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 90913185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).