1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid

C13H14N2O6 — CID 107432919

IUPAC1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC(=O)NCC2C(=O)O)c1O
InChIInChI=1S/C13H14N2O6/c1-21-9-4-2-3-7(11(9)17)12(18)15-6-10(16)14-5-8(15)13(19)20/h2-4,8,17H,5-6H2,1H3,(H,14,16)(H,19,20)
InChIKeyLQSGTCANLJLNTQ-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.57
Rot. Bonds3

About 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid

1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432919) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107432919
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC(=O)NCC2C(=O)O)c1O
InChIInChI=1S/C13H14N2O6/c1-21-9-4-2-3-7(11(9)17)12(18)15-6-10(16)14-5-8(15)13(19)20/h2-4,8,17H,5-6H2,1H3,(H,14,16)(H,19,20)
InChIKeyLQSGTCANLJLNTQ-UHFFFAOYSA-N
XLogP-0.57
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid (CID 107432919) is 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid is COc1cccc(C(=O)N2CC(=O)NCC2C(=O)O)c1O.
What is the InChIKey of 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is LQSGTCANLJLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-21-9-4-2-3-7(11(9)17)12(18)15-6-10(16)14-5-8(15)13(19)20/h2-4,8,17H,5-6H2,1H3,(H,14,16)(H,19,20).
What are the key properties of 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid?
1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxybenzoyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).