1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

C12H14N4O4 — CID 107438136

IUPAC1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESNc1ccccc1NC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H14N4O4/c13-7-3-1-2-4-8(7)15-12(20)16-6-10(17)14-5-9(16)11(18)19/h1-4,9H,5-6,13H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyRAOKYZMHAYOHFM-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.31
Rot. Bonds2

About 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438136) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438136
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESNc1ccccc1NC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H14N4O4/c13-7-3-1-2-4-8(7)15-12(20)16-6-10(17)14-5-9(16)11(18)19/h1-4,9H,5-6,13H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyRAOKYZMHAYOHFM-UHFFFAOYSA-N
XLogP-0.31
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437539
1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438273
1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437667
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
1-[(1-methylpyrazol-4-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437990
1-[2-(dimethylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437245
1-[2-(2-fluoroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439777
1-(cyclohexylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435082
5-oxo-1-(pyridazine-4-carbonyl)piperazine-2-carboxylic acid
CID 107433192
1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438249
1-[2-(2-chloroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439604
1-[(2-methylpyrazol-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438736

Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107438136) is 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is Nc1ccccc1NC(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is RAOKYZMHAYOHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c13-7-3-1-2-4-8(7)15-12(20)16-6-10(17)14-5-9(16)11(18)19/h1-4,9H,5-6,13H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of -0.31, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).