2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid

C13H15FN2O3 — CID 82122743

IUPAC2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C13H15FN2O3/c14-11-4-2-1-3-10(11)9-15-5-7-16(8-6-15)12(17)13(18)19/h1-4H,5-9H2,(H,18,19)
InChIKeyVTYPCZXEGSGAFI-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.55
Rot. Bonds2

About 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid (PubChem CID 82122743) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
PubChem CID82122743
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C13H15FN2O3/c14-11-4-2-1-3-10(11)9-15-5-7-16(8-6-15)12(17)13(18)19/h1-4H,5-9H2,(H,18,19)
InChIKeyVTYPCZXEGSGAFI-UHFFFAOYSA-N
XLogP0.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 51074617
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
1-[(2-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine;oxalic acid
CID 2926624
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9467029
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 31113719

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid (CID 82122743) is 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is VTYPCZXEGSGAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-11-4-2-1-3-10(11)9-15-5-7-16(8-6-15)12(17)13(18)19/h1-4H,5-9H2,(H,18,19).
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid?
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 266.27 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 82122743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).