2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid

C16H21FN2O3 — CID 110284176

IUPAC2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid
SMILESCCCN1CCN(Cc2ccccc2F)C(=O)C1CC(=O)O
InChIInChI=1S/C16H21FN2O3/c1-2-7-18-8-9-19(16(22)14(18)10-15(20)21)11-12-5-3-4-6-13(12)17/h3-6,14H,2,7-11H2,1H3,(H,20,21)
InChIKeyXGJGVGJXMLYQIV-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.72
Rot. Bonds6

About 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid

2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid (PubChem CID 110284176) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid
PubChem CID110284176
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid
SMILESCCCN1CCN(Cc2ccccc2F)C(=O)C1CC(=O)O
InChIInChI=1S/C16H21FN2O3/c1-2-7-18-8-9-19(16(22)14(18)10-15(20)21)11-12-5-3-4-6-13(12)17/h3-6,14H,2,7-11H2,1H3,(H,20,21)
InChIKeyXGJGVGJXMLYQIV-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid (CID 110284176) is 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid is CCCN1CCN(Cc2ccccc2F)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid?
The InChIKey is XGJGVGJXMLYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-2-7-18-8-9-19(16(22)14(18)10-15(20)21)11-12-5-3-4-6-13(12)17/h3-6,14H,2,7-11H2,1H3,(H,20,21).
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid?
2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-propylpiperazin-2-yl]acetic acid has a molecular weight of 308.35 g/mol, XLogP of 1.72, 6 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]-3-oxo-1-propylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 110284176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).