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

IUPAC3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC(C)(C)N1C(=O)OC2(CCN(CCc3ccc(F)cc3)CC2)C1(C)O.Cl
InChIInChI=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
InChIKeyYWYLHCYTTCCSDI-UHFFFAOYSA-N
MW400.92 g/mol
LogP3.58
Rot. Bonds3

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 Name3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID3077297
Molecular FormulaC20H30ClFN2O3
Molecular Weight400.92 g/mol
Exact Mass400.19
IUPAC Name3-tert-butyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCC(C)(C)N1C(=O)OC2(CCN(CCc3ccc(F)cc3)CC2)C1(C)O.Cl
InChIInChI=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
InChIKeyYWYLHCYTTCCSDI-UHFFFAOYSA-N
XLogP3.58
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).