[3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C21H27ClN2O7 — CID 130238770

About [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 130238770) has the molecular formula C21H27ClN2O7 and a molecular weight of 454.91 g/mol. Its IUPAC name is [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
• PubChem CID: 130238770
• Molecular Formula: C21H27ClN2O7
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.15
• IUPAC Name: [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
• SMILES: CCOC(=O)OC1=C(c2c(C)ccc(Cl)c2C)C(=O)N(OCO)C12CCN(OC)CC2
• InChI: InChI=1S/C21H27ClN2O7/c1-5-29-20(27)31-18-17(16-13(2)6-7-15(22)14(16)3)19(26)24(30-12-25)21(18)8-10-23(28-4)11-9-21/h6-7,25H,5,8-12H2,1-4H3
• InChIKey: HGIIIVJNQROHRC-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?

The IUPAC name of [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 130238770) is [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

What is the SMILES notation for [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?

The canonical SMILES for [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)ccc(Cl)c2C)C(=O)N(OCO)C12CCN(OC)CC2.

What is the InChIKey of [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?

The InChIKey is HGIIIVJNQROHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O7/c1-5-29-20(27)31-18-17(16-13(2)6-7-15(22)14(16)3)19(26)24(30-12-25)21(18)8-10-23(28-4)11-9-21/h6-7,25H,5,8-12H2,1-4H3.

What are the key properties of [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?

[3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 454.91 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 130238770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).