3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid

C15H28N2O3 — CID 63745038

IUPAC3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid
SMILESCC(C)CN1CCN(CC2(C(=O)O)CCCOC2)CC1
InChIInChI=1S/C15H28N2O3/c1-13(2)10-16-5-7-17(8-6-16)11-15(14(18)19)4-3-9-20-12-15/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyHQHAPMVQVIMASS-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.14
Rot. Bonds5

About 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid

3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid (PubChem CID 63745038) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid
PubChem CID63745038
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid
SMILESCC(C)CN1CCN(CC2(C(=O)O)CCCOC2)CC1
InChIInChI=1S/C15H28N2O3/c1-13(2)10-16-5-7-17(8-6-16)11-15(14(18)19)4-3-9-20-12-15/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyHQHAPMVQVIMASS-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid (CID 63745038) is 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid is CC(C)CN1CCN(CC2(C(=O)O)CCCOC2)CC1.
What is the InChIKey of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid?
The InChIKey is HQHAPMVQVIMASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-13(2)10-16-5-7-17(8-6-16)11-15(14(18)19)4-3-9-20-12-15/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid?
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63745038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).