4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid

C14H26N2O3 — CID 55066863

IUPAC4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCC(C)N1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C14H26N2O3/c1-12(2)16-7-5-15(6-8-16)11-14(13(17)18)3-9-19-10-4-14/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyOFWYKBOPQADRNO-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.89
Rot. Bonds4

About 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid

4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 55066863) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID55066863
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCC(C)N1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C14H26N2O3/c1-12(2)16-7-5-15(6-8-16)11-14(13(17)18)3-9-19-10-4-14/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyOFWYKBOPQADRNO-UHFFFAOYSA-N
XLogP0.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (CID 55066863) is 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is CC(C)N1CCN(CC2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is OFWYKBOPQADRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-12(2)16-7-5-15(6-8-16)11-14(13(17)18)3-9-19-10-4-14/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55066863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).