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

C15H28N2O3 — CID 62773888

IUPAC4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCCC(C)N1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C15H28N2O3/c1-3-13(2)17-8-6-16(7-9-17)12-15(14(18)19)4-10-20-11-5-15/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyLIUCOKCKCCIMBE-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.28
Rot. Bonds5

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

4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 62773888) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID62773888
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCCC(C)N1CCN(CC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C15H28N2O3/c1-3-13(2)17-8-6-16(7-9-17)12-15(14(18)19)4-10-20-11-5-15/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyLIUCOKCKCCIMBE-UHFFFAOYSA-N
XLogP1.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid (CID 62773888) is 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is CCC(C)N1CCN(CC2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is LIUCOKCKCCIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-13(2)17-8-6-16(7-9-17)12-15(14(18)19)4-10-20-11-5-15/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid?
4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylpiperazin-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62773888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).