1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid

C13H23N3O3 — CID 118555554

IUPAC1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)(C)N1CCNC(=O)C12CCN(C(=O)O)CC2
InChIInChI=1S/C13H23N3O3/c1-12(2,3)16-9-6-14-10(17)13(16)4-7-15(8-5-13)11(18)19/h4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyAWHMCQOQVQTBQL-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.73
Rot. Bonds

About 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid

1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 118555554) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID118555554
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)(C)N1CCNC(=O)C12CCN(C(=O)O)CC2
InChIInChI=1S/C13H23N3O3/c1-12(2,3)16-9-6-14-10(17)13(16)4-7-15(8-5-13)11(18)19/h4-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyAWHMCQOQVQTBQL-UHFFFAOYSA-N
XLogP0.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid (CID 118555554) is 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid is CC(C)(C)N1CCNC(=O)C12CCN(C(=O)O)CC2.
What is the InChIKey of 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is AWHMCQOQVQTBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-12(2,3)16-9-6-14-10(17)13(16)4-7-15(8-5-13)11(18)19/h4-9H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid?
1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 118555554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).