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

C13H16N2O5 — CID 65071302

IUPAC2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1Cc1ccc(O)cc1O
InChIInChI=1S/C13H16N2O5/c16-9-2-1-8(11(17)5-9)7-15-4-3-14-13(20)10(15)6-12(18)19/h1-2,5,10,16-17H,3-4,6-7H2,(H,14,20)(H,18,19)
InChIKeyPTKCLJADCAQIOL-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.13
Rot. Bonds4

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

2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 65071302) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID65071302
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1Cc1ccc(O)cc1O
InChIInChI=1S/C13H16N2O5/c16-9-2-1-8(11(17)5-9)7-15-4-3-14-13(20)10(15)6-12(18)19/h1-2,5,10,16-17H,3-4,6-7H2,(H,14,20)(H,18,19)
InChIKeyPTKCLJADCAQIOL-UHFFFAOYSA-N
XLogP-0.13
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-hydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071352
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 952252
2-[1-[[4-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115525652
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 3519215
2-[1-[[3-(difluoromethyl)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 115529673
2-[(2R)-1-(dibenzofuran-4-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 124853278
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 79595130
2-[1-[(2-heptoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848182
2-[1-[[2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848213
2-[1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848549
(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid (CID 65071302) is 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1Cc1ccc(O)cc1O.
What is the InChIKey of 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is PTKCLJADCAQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-9-2-1-8(11(17)5-9)7-15-4-3-14-13(20)10(15)6-12(18)19/h1-2,5,10,16-17H,3-4,6-7H2,(H,14,20)(H,18,19).
What are the key properties of 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid?
2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 280.28 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dihydroxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 65071302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).