4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid

C13H25NO3 — CID 55067104

IUPAC4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN(CC(C)(C)C)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)9-14(4)10-13(11(15)16)5-7-17-8-6-13/h5-10H2,1-4H3,(H,15,16)
InChIKeyULOUWVSTJZMYRA-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.85
Rot. Bonds4

About 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid

4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 55067104) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID55067104
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN(CC(C)(C)C)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)9-14(4)10-13(11(15)16)5-7-17-8-6-13/h5-10H2,1-4H3,(H,15,16)
InChIKeyULOUWVSTJZMYRA-UHFFFAOYSA-N
XLogP1.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-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 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid (CID 55067104) is 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid is CN(CC(C)(C)C)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ULOUWVSTJZMYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)9-14(4)10-13(11(15)16)5-7-17-8-6-13/h5-10H2,1-4H3,(H,15,16).
What are the key properties of 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid?
4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethylpropyl(methyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55067104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).