4-(azocan-1-ylmethyl)oxane-4-carboxylic acid

C14H25NO3 — CID 62392737

IUPAC4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCCCCCC2)CCOCC1
InChIInChI=1S/C14H25NO3/c16-13(17)14(6-10-18-11-7-14)12-15-8-4-2-1-3-5-9-15/h1-12H2,(H,16,17)
InChIKeyXJAJXGVUTVEDPX-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.13
Rot. Bonds3

About 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid

4-(azocan-1-ylmethyl)oxane-4-carboxylic acid (PubChem CID 62392737) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
PubChem CID62392737
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCCCCCC2)CCOCC1
InChIInChI=1S/C14H25NO3/c16-13(17)14(6-10-18-11-7-14)12-15-8-4-2-1-3-5-9-15/h1-12H2,(H,16,17)
InChIKeyXJAJXGVUTVEDPX-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(piperidin-1-ylmethyl)cyclobutane-1-carboxylic acid
CID 83831372
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904
4-(2-azaspiro[3.5]nonan-2-ylmethyl)oxane-4-carboxylic acid
CID 113310310
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)oxan-4-yl]propan-1-one
CID 90437703
4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
CID 62773888
4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
CID 63619746
4-[(piperidin-1-ylsulfonylamino)methyl]oxane-4-carboxylic acid
CID 115438600
1-(2-morpholin-4-ylethyl)cyclopentane-1-carboxylic acid
CID 22660163
4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid
CID 115440671
4-[(2-propylpiperidin-1-yl)methyl]oxane-4-carboxylic acid
CID 83061533
4-(2-fluoroethyl)oxane-4-carboxylic acid
CID 80695924
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid
CID 82752836

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid (CID 62392737) is 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid is O=C(O)C1(CN2CCCCCCC2)CCOCC1.
What is the InChIKey of 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid?
The InChIKey is XJAJXGVUTVEDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c16-13(17)14(6-10-18-11-7-14)12-15-8-4-2-1-3-5-9-15/h1-12H2,(H,16,17).
What are the key properties of 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid?
4-(azocan-1-ylmethyl)oxane-4-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ylmethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 62392737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).