1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

C12H11ClFN3O4 — CID 107438273

IUPAC1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)Nc2ccc(Cl)cc2F)C(C(=O)O)CN1
InChIInChI=1S/C12H11ClFN3O4/c13-6-1-2-8(7(14)3-6)16-12(21)17-5-10(18)15-4-9(17)11(19)20/h1-3,9H,4-5H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyNLQUJMCFQOVNDH-UHFFFAOYSA-N
MW315.69 g/mol
LogP0.90
Rot. Bonds2

About 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438273) has the molecular formula C12H11ClFN3O4 and a molecular weight of 315.69 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438273
Molecular FormulaC12H11ClFN3O4
Molecular Weight315.69 g/mol
Exact Mass315.04
IUPAC Name1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)Nc2ccc(Cl)cc2F)C(C(=O)O)CN1
InChIInChI=1S/C12H11ClFN3O4/c13-6-1-2-8(7(14)3-6)16-12(21)17-5-10(18)15-4-9(17)11(19)20/h1-3,9H,4-5H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyNLQUJMCFQOVNDH-UHFFFAOYSA-N
XLogP0.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438136
1-[(2-iodophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437539
1-(2,5-difluorobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432918
1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437667
(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
CID 154900922
1-[2-(2-fluoroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439777
1-[(1-methylpyrazol-4-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437990
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
1-(cyclohexylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435082
1-(2,4-dihydroxybenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107433324
5-oxo-1-(pyridazine-4-carbonyl)piperazine-2-carboxylic acid
CID 107433192

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107438273) is 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)Nc2ccc(Cl)cc2F)C(C(=O)O)CN1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is NLQUJMCFQOVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O4/c13-6-1-2-8(7(14)3-6)16-12(21)17-5-10(18)15-4-9(17)11(19)20/h1-3,9H,4-5H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 315.69 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).