3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid

C11H21ClN2O3 — CID 54081148

IUPAC3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)N1CCN(CCCl)CC1
InChIInChI=1S/C11H21ClN2O3/c1-2-17-10(9-11(15)16)14-7-5-13(4-3-12)6-8-14/h10H,2-9H2,1H3,(H,15,16)
InChIKeyMNEYEEWNYUFOMI-UHFFFAOYSA-N
MW264.75 g/mol
LogP0.68
Rot. Bonds7

About 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid

3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid (PubChem CID 54081148) has the molecular formula C11H21ClN2O3 and a molecular weight of 264.75 g/mol. Its IUPAC name is 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid
PubChem CID54081148
Molecular FormulaC11H21ClN2O3
Molecular Weight264.75 g/mol
Exact Mass264.12
IUPAC Name3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)N1CCN(CCCl)CC1
InChIInChI=1S/C11H21ClN2O3/c1-2-17-10(9-11(15)16)14-7-5-13(4-3-12)6-8-14/h10H,2-9H2,1H3,(H,15,16)
InChIKeyMNEYEEWNYUFOMI-UHFFFAOYSA-N
XLogP0.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid (CID 54081148) is 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)N1CCN(CCCl)CC1.
What is the InChIKey of 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid?
The InChIKey is MNEYEEWNYUFOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O3/c1-2-17-10(9-11(15)16)14-7-5-13(4-3-12)6-8-14/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid?
3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid has a molecular weight of 264.75 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid is sourced from PubChem (CID 54081148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).