2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

C20H29N3O4 — CID 129205937

IUPAC2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCOc1ccc(N2C3(CCN(C(=O)O)CC3)C(=O)NC2(C)C(C)(C)C)cc1
InChIInChI=1S/C20H29N3O4/c1-18(2,3)19(4)21-16(24)20(10-12-22(13-11-20)17(25)26)23(19)14-6-8-15(27-5)9-7-14/h6-9H,10-13H2,1-5H3,(H,21,24)(H,25,26)
InChIKeyAXSLPQBZJJEVST-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.91
Rot. Bonds2

About 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 129205937) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID129205937
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCOc1ccc(N2C3(CCN(C(=O)O)CC3)C(=O)NC2(C)C(C)(C)C)cc1
InChIInChI=1S/C20H29N3O4/c1-18(2,3)19(4)21-16(24)20(10-12-22(13-11-20)17(25)26)23(19)14-6-8-15(27-5)9-7-14/h6-9H,10-13H2,1-5H3,(H,21,24)(H,25,26)
InChIKeyAXSLPQBZJJEVST-UHFFFAOYSA-N
XLogP2.91
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 129205937) is 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is COc1ccc(N2C3(CCN(C(=O)O)CC3)C(=O)NC2(C)C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is AXSLPQBZJJEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-18(2,3)19(4)21-16(24)20(10-12-22(13-11-20)17(25)26)23(19)14-6-8-15(27-5)9-7-14/h6-9H,10-13H2,1-5H3,(H,21,24)(H,25,26).
What are the key properties of 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-methoxyphenyl)-2-methyl-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 129205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).