3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

C20H30ClFN2O3 — CID 3077297

About 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 3077297) has the molecular formula C20H30ClFN2O3 and a molecular weight of 400.92 g/mol. Its IUPAC name is 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
• PubChem CID: 3077297
• Molecular Formula: C20H30ClFN2O3
• Molecular Weight: 400.92 g/mol
• Exact Mass: 400.19
• IUPAC Name: 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
• SMILES: CC(C)(C)N1C(=O)OC2(CCN(CCc3ccc(F)cc3)CC2)C1(C)O.Cl
• InChI: InChI=1S/C20H29FN2O3.ClH/c1-18(2,3)23-17(24)26-20(19(23,4)25)10-13-22(14-11-20)12-9-15-5-7-16(21)8-6-15;/h5-8,25H,9-14H2,1-4H3;1H
• InChIKey: YWYLHCYTTCCSDI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.92
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

The IUPAC name of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 3077297) is 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

What is the SMILES notation for 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

The canonical SMILES for 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is CC(C)(C)N1C(=O)OC2(CCN(CCc3ccc(F)cc3)CC2)C1(C)O.Cl.

What is the InChIKey of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

The InChIKey is YWYLHCYTTCCSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3.ClH/c1-18(2,3)23-17(24)26-20(19(23,4)25)10-13-22(14-11-20)12-9-15-5-7-16(21)8-6-15;/h5-8,25H,9-14H2,1-4H3;1H.

What are the key properties of 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?

3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 400.92 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 3077297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).