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

C13H23NO4 — CID 55066909

IUPAC4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCN(CC1(C(=O)O)CCOCC1)C1CCOCC1
InChIInChI=1S/C13H23NO4/c1-14(11-2-6-17-7-3-11)10-13(12(15)16)4-8-18-9-5-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyXRKXYMCYZYSUIU-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.98
Rot. Bonds4

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

4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 55066909) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID55066909
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCN(CC1(C(=O)O)CCOCC1)C1CCOCC1
InChIInChI=1S/C13H23NO4/c1-14(11-2-6-17-7-3-11)10-13(12(15)16)4-8-18-9-5-13/h11H,2-10H2,1H3,(H,15,16)
InChIKeyXRKXYMCYZYSUIU-UHFFFAOYSA-N
XLogP0.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid (CID 55066909) is 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid is CN(CC1(C(=O)O)CCOCC1)C1CCOCC1.
What is the InChIKey of 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is XRKXYMCYZYSUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-14(11-2-6-17-7-3-11)10-13(12(15)16)4-8-18-9-5-13/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(oxan-4-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55066909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).