2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid

C14H16Cl2N2O3 — CID 65071356

IUPAC2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C14H16Cl2N2O3/c1-8(9-2-3-10(15)11(16)6-9)18-5-4-17-14(21)12(18)7-13(19)20/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyOAPMVLWGNHJMEV-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.33
Rot. Bonds4

About 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid

2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 65071356) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID65071356
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C14H16Cl2N2O3/c1-8(9-2-3-10(15)11(16)6-9)18-5-4-17-14(21)12(18)7-13(19)20/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyOAPMVLWGNHJMEV-UHFFFAOYSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid (CID 65071356) is 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid is CC(c1ccc(Cl)c(Cl)c1)N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is OAPMVLWGNHJMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-8(9-2-3-10(15)11(16)6-9)18-5-4-17-14(21)12(18)7-13(19)20/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 331.20 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3,4-dichlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 65071356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).