tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H30N2O5 — CID 166226986

About tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166226986) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 166226986
• Molecular Formula: C23H30N2O5
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22
• IUPAC Name: tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)N1CCC2(CCOC2=O)CC1
• InChI: InChI=1S/C23H30N2O5/c1-22(2,3)30-21(28)25-12-8-16-6-4-5-7-17(16)18(25)19(26)24-13-9-23(10-14-24)11-15-29-20(23)27/h4-7,18H,8-15H2,1-3H3
• InChIKey: BJYCKCITUZIDCT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166226986) is tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)N1CCC2(CCOC2=O)CC1.

What is the InChIKey of tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is BJYCKCITUZIDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-22(2,3)30-21(28)25-12-8-16-6-4-5-7-17(16)18(25)19(26)24-13-9-23(10-14-24)11-15-29-20(23)27/h4-7,18H,8-15H2,1-3H3.

What are the key properties of tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166226986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).