1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid

C13H15FN2O3 — CID 107440024

IUPAC1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1cc(F)ccc1CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H15FN2O3/c1-8-4-10(14)3-2-9(8)6-16-7-12(17)15-5-11(16)13(18)19/h2-4,11H,5-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyPDFCFXKRRHAEKQ-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.52
Rot. Bonds3

About 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid

1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107440024) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107440024
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1cc(F)ccc1CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H15FN2O3/c1-8-4-10(14)3-2-9(8)6-16-7-12(17)15-5-11(16)13(18)19/h2-4,11H,5-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyPDFCFXKRRHAEKQ-UHFFFAOYSA-N
XLogP0.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440023
1-(2,5-difluorobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432918
1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432996
1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439791
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439869
1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
CID 107439980
1-octyl-5-oxopiperazine-2-carboxylic acid
CID 107439699
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-(2-ethoxyethyl)-5-oxopiperazine-2-carboxylic acid
CID 107439843
[1-[(4-fluoro-2-methylphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788246

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid (CID 107440024) is 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid is Cc1cc(F)ccc1CN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is PDFCFXKRRHAEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-8-4-10(14)3-2-9(8)6-16-7-12(17)15-5-11(16)13(18)19/h2-4,11H,5-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107440024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).