2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid

C15H18N2O4 — CID 115462958

IUPAC2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccccc1CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(2)14(21)16-12(18)9-17(15)8-11-6-4-3-5-10(11)7-13(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)(H,16,18,21)
InChIKeyBUIYBQWRMPMECY-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.55
Rot. Bonds4

About 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid

2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 115462958) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
PubChem CID115462958
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccccc1CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(2)14(21)16-12(18)9-17(15)8-11-6-4-3-5-10(11)7-13(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)(H,16,18,21)
InChIKeyBUIYBQWRMPMECY-UHFFFAOYSA-N
XLogP0.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075598
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 66076326
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzohydrazide
CID 66074446
4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075364
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66074560
4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075711
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid
CID 66073616
2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid
CID 66075748
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074786
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid (CID 115462958) is 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid is CC1(C)C(=O)NC(=O)CN1Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is BUIYBQWRMPMECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2)14(21)16-12(18)9-17(15)8-11-6-4-3-5-10(11)7-13(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)(H,16,18,21).
What are the key properties of 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid?
2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 115462958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).