4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid

C14H27NO3 — CID 55067105

IUPAC4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)CC(C)N(C)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H27NO3/c1-11(2)9-12(3)15(4)10-14(13(16)17)5-7-18-8-6-14/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyWKLCRQWTHDSLJL-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.23
Rot. Bonds6

About 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid

4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 55067105) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID55067105
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)CC(C)N(C)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H27NO3/c1-11(2)9-12(3)15(4)10-14(13(16)17)5-7-18-8-6-14/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyWKLCRQWTHDSLJL-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[methyl(4-methylpentan-2-yl)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-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid (CID 55067105) is 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid is CC(C)CC(C)N(C)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is WKLCRQWTHDSLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(2)9-12(3)15(4)10-14(13(16)17)5-7-18-8-6-14/h11-12H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(4-methylpentan-2-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55067105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).