2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid

C13H24N2O3 — CID 65422707

IUPAC2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCOC(C)(C)C2)CC1
InChIInChI=1S/C13H24N2O3/c1-12(2)10-13(11(16)17,4-9-18-12)15-7-5-14(3)6-8-15/h4-10H2,1-3H3,(H,16,17)
InChIKeyPYRJMULBCDRSRO-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.65
Rot. Bonds2

About 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid

2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid (PubChem CID 65422707) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid
PubChem CID65422707
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCOC(C)(C)C2)CC1
InChIInChI=1S/C13H24N2O3/c1-12(2)10-13(11(16)17,4-9-18-12)15-7-5-14(3)6-8-15/h4-10H2,1-3H3,(H,16,17)
InChIKeyPYRJMULBCDRSRO-UHFFFAOYSA-N
XLogP0.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid (CID 65422707) is 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid is CN1CCN(C2(C(=O)O)CCOC(C)(C)C2)CC1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid?
The InChIKey is PYRJMULBCDRSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2)10-13(11(16)17,4-9-18-12)15-7-5-14(3)6-8-15/h4-10H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid?
2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 65422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).