4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid

C14H26N2O3 — CID 63619746

IUPAC4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCN1CCN(CC2(C(=O)O)CCOCC2)CC1(C)C
InChIInChI=1S/C14H26N2O3/c1-13(2)10-16(7-6-15(13)3)11-14(12(17)18)4-8-19-9-5-14/h4-11H2,1-3H3,(H,17,18)
InChIKeyPJJSPAZMIKHFME-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.89
Rot. Bonds3

About 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid

4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 63619746) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID63619746
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCN1CCN(CC2(C(=O)O)CCOCC2)CC1(C)C
InChIInChI=1S/C14H26N2O3/c1-13(2)10-16(7-6-15(13)3)11-14(12(17)18)4-8-19-9-5-14/h4-11H2,1-3H3,(H,17,18)
InChIKeyPJJSPAZMIKHFME-UHFFFAOYSA-N
XLogP0.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
CID 62392737
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904
4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
CID 62773888
4-(2-azaspiro[3.5]nonan-2-ylmethyl)oxane-4-carboxylic acid
CID 113310310
[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxolan-3-yl]methanamine
CID 55217570
5-(3,3,4-trimethylpiperazin-1-yl)pentanoic acid
CID 63608884
1-[(3,3-diethylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
CID 113310913
4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid
CID 115440671
4-(fluoromethyl)oxane-4-carboxylic acid
CID 83815747
5-(3,3,4-trimethylpiperazin-1-yl)pentan-2-one
CID 63635156
1-(2-morpholin-4-ylethyl)cyclopentane-1-carboxylic acid
CID 22660163
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 79183754

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (CID 63619746) is 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is CN1CCN(CC2(C(=O)O)CCOCC2)CC1(C)C.
What is the InChIKey of 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is PJJSPAZMIKHFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-13(2)10-16(7-6-15(13)3)11-14(12(17)18)4-8-19-9-5-14/h4-11H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 63619746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).