2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid

C15H28N2O3 — CID 65062402

IUPAC2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid
SMILESCCC1(C)CC(N2CCN(C(C)C(=O)O)CC2)CCO1
InChIInChI=1S/C15H28N2O3/c1-4-15(3)11-13(5-10-20-15)17-8-6-16(7-9-17)12(2)14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)
InChIKeyZJLDZHHVKPCMJP-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.42
Rot. Bonds4

About 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid

2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 65062402) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid
PubChem CID65062402
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid
SMILESCCC1(C)CC(N2CCN(C(C)C(=O)O)CC2)CCO1
InChIInChI=1S/C15H28N2O3/c1-4-15(3)11-13(5-10-20-15)17-8-6-16(7-9-17)12(2)14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19)
InChIKeyZJLDZHHVKPCMJP-UHFFFAOYSA-N
XLogP1.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid (CID 65062402) is 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid is CCC1(C)CC(N2CCN(C(C)C(=O)O)CC2)CCO1.
What is the InChIKey of 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is ZJLDZHHVKPCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-15(3)11-13(5-10-20-15)17-8-6-16(7-9-17)12(2)14(18)19/h12-13H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 284.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65062402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).