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

C20H25ClN2O5 — CID 142313818

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

1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate (PubChem CID 142313818) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate
• PubChem CID: 142313818
• Molecular Formula: C20H25ClN2O5
• Molecular Weight: 408.88 g/mol
• Exact Mass: 408.15
• IUPAC Name: 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate
• SMILES: CON1CCC2(CC1)NC(=O)C(c1c(C)cc(Cl)cc1C)=C2C(C)OC(=O)O
• InChI: InChI=1S/C20H25ClN2O5/c1-11-9-14(21)10-12(2)15(11)16-17(13(3)28-19(25)26)20(22-18(16)24)5-7-23(27-4)8-6-20/h9-10,13H,5-8H2,1-4H3,(H,22,24)(H,25,26)
• InChIKey: SFLSADAUZFQFLI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.88
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate (CID 142313818) is 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate.

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

The canonical SMILES for 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate is CON1CCC2(CC1)NC(=O)C(c1c(C)cc(Cl)cc1C)=C2C(C)OC(=O)O.

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

The InChIKey is SFLSADAUZFQFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-11-9-14(21)10-12(2)15(11)16-17(13(3)28-19(25)26)20(22-18(16)24)5-7-23(27-4)8-6-20/h9-10,13H,5-8H2,1-4H3,(H,22,24)(H,25,26).

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

1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate has a molecular weight of 408.88 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 142313818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).