tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate

C21H32N2O4S — CID 118665971

About tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate

tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate (PubChem CID 118665971) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate
• PubChem CID: 118665971
• Molecular Formula: C21H32N2O4S
• Molecular Weight: 408.56 g/mol
• Exact Mass: 408.21
• IUPAC Name: tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate
• SMILES: Cc1ccc(C2(N(C)C)CCC3(CC2)CC(=O)N(OC(=O)OC(C)(C)C)C3)s1
• InChI: InChI=1S/C21H32N2O4S/c1-15-7-8-16(28-15)21(22(5)6)11-9-20(10-12-21)13-17(24)23(14-20)27-18(25)26-19(2,3)4/h7-8H,9-14H2,1-6H3
• InChIKey: ZZWJIWLIUGHLLU-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate?

The IUPAC name of tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate (CID 118665971) is tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate.

What is the SMILES notation for tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate?

The canonical SMILES for tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate is Cc1ccc(C2(N(C)C)CCC3(CC2)CC(=O)N(OC(=O)OC(C)(C)C)C3)s1.

What is the InChIKey of tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate?

The InChIKey is ZZWJIWLIUGHLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-15-7-8-16(28-15)21(22(5)6)11-9-20(10-12-21)13-17(24)23(14-20)27-18(25)26-19(2,3)4/h7-8H,9-14H2,1-6H3.

What are the key properties of tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate?

tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate has a molecular weight of 408.56 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [8-(dimethylamino)-8-(5-methylthiophen-2-yl)-3-oxo-2-azaspiro[4.5]decan-2-yl] carbonate is sourced from PubChem (CID 118665971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).