2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid

C14H17ClN2O3 — CID 65071303

IUPAC2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCC(c1ccccc1Cl)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-9(10-4-2-3-5-11(10)15)17-7-6-16-14(20)12(17)8-13(18)19/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyQIJDQBHVTNNLAE-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.68
Rot. Bonds4

About 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 65071303) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID65071303
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCC(c1ccccc1Cl)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-9(10-4-2-3-5-11(10)15)17-7-6-16-14(20)12(17)8-13(18)19/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyQIJDQBHVTNNLAE-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid (CID 65071303) is 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid is CC(c1ccccc1Cl)N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is QIJDQBHVTNNLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9(10-4-2-3-5-11(10)15)17-7-6-16-14(20)12(17)8-13(18)19/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 296.75 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 65071303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).