4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid

C14H27NO3 — CID 55066958

IUPAC4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(N(C)CC1(C(=O)O)CCOCC1)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-11(13(2,3)4)15(5)10-14(12(16)17)6-8-18-9-7-14/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyJCJTXWXKASTKPO-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.23
Rot. Bonds4

About 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid

4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 55066958) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID55066958
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(N(C)CC1(C(=O)O)CCOCC1)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-11(13(2,3)4)15(5)10-14(12(16)17)6-8-18-9-7-14/h11H,6-10H2,1-5H3,(H,16,17)
InChIKeyJCJTXWXKASTKPO-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid (CID 55066958) is 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid is CC(N(C)CC1(C(=O)O)CCOCC1)C(C)(C)C.
What is the InChIKey of 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JCJTXWXKASTKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(13(2,3)4)15(5)10-14(12(16)17)6-8-18-9-7-14/h11H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid?
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55066958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).