1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid

C13H14FN3O4 — CID 107437667

IUPAC1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCc2ccccc2F)C(C(=O)O)CN1
InChIInChI=1S/C13H14FN3O4/c14-9-4-2-1-3-8(9)5-16-13(21)17-7-11(18)15-6-10(17)12(19)20/h1-4,10H,5-7H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyCKTXJXMDROOFBW-UHFFFAOYSA-N
MW295.27 g/mol
LogP-0.08
Rot. Bonds3

About 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107437667) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107437667
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)NCc2ccccc2F)C(C(=O)O)CN1
InChIInChI=1S/C13H14FN3O4/c14-9-4-2-1-3-8(9)5-16-13(21)17-7-11(18)15-6-10(17)12(19)20/h1-4,10H,5-7H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyCKTXJXMDROOFBW-UHFFFAOYSA-N
XLogP-0.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-[(2-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61189858
(2S)-1-[(2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61189505
1-[(2-aminophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438136
1-[(2-methylpyrazol-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438736
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438273
1-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106374589
1-[2-(2-fluoroanilino)-2-oxoethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439777
1-(2,5-difluorobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432918
1-[(2-fluorophenyl)methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719531
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
1-(cyclohexylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435082

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107437667) is 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(C(=O)NCc2ccccc2F)C(C(=O)O)CN1.
What is the InChIKey of 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is CKTXJXMDROOFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c14-9-4-2-1-3-8(9)5-16-13(21)17-7-11(18)15-6-10(17)12(19)20/h1-4,10H,5-7H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 295.27 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107437667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).