4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid

C12H22N2O3 — CID 55066716

IUPAC4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCN1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C12H22N2O3/c1-13-4-6-14(7-5-13)10-12(11(15)16)2-8-17-9-3-12/h2-10H2,1H3,(H,15,16)
InChIKeySOQNBEBPICABCC-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.12
Rot. Bonds3

About 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid

4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 55066716) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID55066716
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCN1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C12H22N2O3/c1-13-4-6-14(7-5-13)10-12(11(15)16)2-8-17-9-3-12/h2-10H2,1H3,(H,15,16)
InChIKeySOQNBEBPICABCC-UHFFFAOYSA-N
XLogP0.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (CID 55066716) is 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is CN1CCN(CC2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is SOQNBEBPICABCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-13-4-6-14(7-5-13)10-12(11(15)16)2-8-17-9-3-12/h2-10H2,1H3,(H,15,16).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55066716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).