2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid

C14H16N2O4 — CID 115461171

IUPAC2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
SMILESCN1CCN(Cc2ccccc2CC(=O)O)C(=O)C1=O
InChIInChI=1S/C14H16N2O4/c1-15-6-7-16(14(20)13(15)19)9-11-5-3-2-4-10(11)8-12(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyCIRNLPBVMDBJMS-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.11
Rot. Bonds4

About 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid

2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 115461171) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
PubChem CID115461171
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
SMILESCN1CCN(Cc2ccccc2CC(=O)O)C(=O)C1=O
InChIInChI=1S/C14H16N2O4/c1-15-6-7-16(14(20)13(15)19)9-11-5-3-2-4-10(11)8-12(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyCIRNLPBVMDBJMS-UHFFFAOYSA-N
XLogP0.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid (CID 115461171) is 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid is CN1CCN(Cc2ccccc2CC(=O)O)C(=O)C1=O.
What is the InChIKey of 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is CIRNLPBVMDBJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-15-6-7-16(14(20)13(15)19)9-11-5-3-2-4-10(11)8-12(17)18/h2-5H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 115461171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).