2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one

C23H35NO4S — CID 58230174

IUPAC2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)S(=O)(=O)CC1(O)CCC2(CCN(c3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C23H35NO4S/c1-17(2)29(27,28)16-23(26)12-10-22(11-13-23)14-15-24(20(22)25)19-8-6-18(7-9-19)21(3,4)5/h6-9,17,26H,10-16H2,1-5H3
InChIKeyXOZPOLWEOZKLSE-UHFFFAOYSA-N
MW421.60 g/mol
LogP3.84
Rot. Bonds4

About 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one

2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 58230174) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
PubChem CID58230174
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Name2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)S(=O)(=O)CC1(O)CCC2(CCN(c3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C23H35NO4S/c1-17(2)29(27,28)16-23(26)12-10-22(11-13-23)14-15-24(20(22)25)19-8-6-18(7-9-19)21(3,4)5/h6-9,17,26H,10-16H2,1-5H3
InChIKeyXOZPOLWEOZKLSE-UHFFFAOYSA-N
XLogP3.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one (CID 58230174) is 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one is CC(C)S(=O)(=O)CC1(O)CCC2(CCN(c3ccc(C(C)(C)C)cc3)C2=O)CC1.
What is the InChIKey of 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is XOZPOLWEOZKLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-17(2)29(27,28)16-23(26)12-10-22(11-13-23)14-15-24(20(22)25)19-8-6-18(7-9-19)21(3,4)5/h6-9,17,26H,10-16H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one?
2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 421.60 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-8-hydroxy-8-(propan-2-ylsulfonylmethyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58230174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).