2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid

C14H15N3O3 — CID 81273949

IUPAC2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCc1cc(N2CCNC(=O)C2CC(=O)O)ccc1C#N
InChIInChI=1S/C14H15N3O3/c1-9-6-11(3-2-10(9)8-15)17-5-4-16-14(20)12(17)7-13(18)19/h2-3,6,12H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyYNKWEMUGIFXRLU-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.65
Rot. Bonds3

About 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 81273949) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID81273949
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESCc1cc(N2CCNC(=O)C2CC(=O)O)ccc1C#N
InChIInChI=1S/C14H15N3O3/c1-9-6-11(3-2-10(9)8-15)17-5-4-16-14(20)12(17)7-13(18)19/h2-3,6,12H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyYNKWEMUGIFXRLU-UHFFFAOYSA-N
XLogP0.65
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-3-methylphenyl)piperazine-2-carboxylic acid
CID 81279026
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile
CID 81282167
2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid
CID 81273848
2-[1-(6-cyano-2-pyridinyl)-3-oxopiperazin-2-yl]acetic acid
CID 64588952
2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid
CID 136958964
2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 79513830
2-(2-ethyl-3-oxopiperazin-1-yl)-4-methylbenzonitrile
CID 63601066
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
2-[1-(3,6-dimethylpyrazin-2-yl)-3-oxopiperazin-2-yl]acetic acid
CID 65418820
1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
CID 81281732
2-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 115596375

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid (CID 81273949) is 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid is Cc1cc(N2CCNC(=O)C2CC(=O)O)ccc1C#N.
What is the InChIKey of 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is YNKWEMUGIFXRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-6-11(3-2-10(9)8-15)17-5-4-16-14(20)12(17)7-13(18)19/h2-3,6,12H,4-5,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 81273949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).