2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid

C13H15ClN2O3 — CID 119163573

IUPAC2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C13H15ClN2O3/c14-11-3-1-2-10(6-11)7-16-5-4-15(8-12(16)17)9-13(18)19/h1-3,6H,4-5,7-9H2,(H,18,19)
InChIKeyKFMMYMAUOZZNRB-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.07
Rot. Bonds4

About 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid

2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid (PubChem CID 119163573) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
PubChem CID119163573
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C13H15ClN2O3/c14-11-3-1-2-10(6-11)7-16-5-4-15(8-12(16)17)9-13(18)19/h1-3,6H,4-5,7-9H2,(H,18,19)
InChIKeyKFMMYMAUOZZNRB-UHFFFAOYSA-N
XLogP1.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-2-methylpropyl)-1-[(3-chlorophenyl)methyl]piperazin-2-one
CID 120853340
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024355
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
4-[2-(3,5-dichlorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 166358962
1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one
CID 111436483
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid (CID 119163573) is 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cccc(Cl)c2)C(=O)C1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
The InChIKey is KFMMYMAUOZZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-11-3-1-2-10(6-11)7-16-5-4-15(8-12(16)17)9-13(18)19/h1-3,6H,4-5,7-9H2,(H,18,19).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid?
2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid has a molecular weight of 282.73 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 119163573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).