3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid

C15H28N2O3 — CID 65053893

IUPAC3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid
SMILESCCC1(C)CC(N2CCN(CCC(=O)O)CC2)CCO1
InChIInChI=1S/C15H28N2O3/c1-3-15(2)12-13(5-11-20-15)17-9-7-16(8-10-17)6-4-14(18)19/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyOBBNKXBBCVLYHC-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.43
Rot. Bonds5

About 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid

3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 65053893) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid
PubChem CID65053893
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid
SMILESCCC1(C)CC(N2CCN(CCC(=O)O)CC2)CCO1
InChIInChI=1S/C15H28N2O3/c1-3-15(2)12-13(5-11-20-15)17-9-7-16(8-10-17)6-4-14(18)19/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyOBBNKXBBCVLYHC-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid (CID 65053893) is 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid is CCC1(C)CC(N2CCN(CCC(=O)O)CC2)CCO1.
What is the InChIKey of 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is OBBNKXBBCVLYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-15(2)12-13(5-11-20-15)17-9-7-16(8-10-17)6-4-14(18)19/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid?
3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 284.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethyl-2-methyloxan-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65053893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).