8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C22H32N2O4 — CID 72919646

IUPAC8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1ccc(CCC(C)(C)O)cc1)CC2
InChIInChI=1S/C22H32N2O4/c1-21(2,28)9-8-16-4-6-17(7-5-16)15-24-12-10-22(11-13-24)18(20(26)27)14-19(25)23(22)3/h4-7,18,28H,8-15H2,1-3H3,(H,26,27)
InChIKeyIDATVMYHGFQJHC-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.29
Rot. Bonds6

About 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72919646) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72919646
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1ccc(CCC(C)(C)O)cc1)CC2
InChIInChI=1S/C22H32N2O4/c1-21(2,28)9-8-16-4-6-17(7-5-16)15-24-12-10-22(11-13-24)18(20(26)27)14-19(25)23(22)3/h4-7,18,28H,8-15H2,1-3H3,(H,26,27)
InChIKeyIDATVMYHGFQJHC-UHFFFAOYSA-N
XLogP2.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72919646) is 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)CC(C(=O)O)C12CCN(Cc1ccc(CCC(C)(C)O)cc1)CC2.
What is the InChIKey of 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is IDATVMYHGFQJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-21(2,28)9-8-16-4-6-17(7-5-16)15-24-12-10-22(11-13-24)18(20(26)27)14-19(25)23(22)3/h4-7,18,28H,8-15H2,1-3H3,(H,26,27).
What are the key properties of 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72919646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).