2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid

C15H21FN2O3 — CID 65055581

IUPAC2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(C(C)N2CCN(CC(=O)O)CC2)cc1F
InChIInChI=1S/C15H21FN2O3/c1-11(12-3-4-14(21-2)13(16)9-12)18-7-5-17(6-8-18)10-15(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyQWBRGYBDVPRWHP-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.60
Rot. Bonds5

About 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid

2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid (PubChem CID 65055581) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
PubChem CID65055581
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(C(C)N2CCN(CC(=O)O)CC2)cc1F
InChIInChI=1S/C15H21FN2O3/c1-11(12-3-4-14(21-2)13(16)9-12)18-7-5-17(6-8-18)10-15(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyQWBRGYBDVPRWHP-UHFFFAOYSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(3,4-difluorophenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055580
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064604
2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061543
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171168811
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051143
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786589
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46820742
5-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62966105
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid (CID 65055581) is 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid is COc1ccc(C(C)N2CCN(CC(=O)O)CC2)cc1F.
What is the InChIKey of 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid?
The InChIKey is QWBRGYBDVPRWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11(12-3-4-14(21-2)13(16)9-12)18-7-5-17(6-8-18)10-15(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid?
2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid has a molecular weight of 296.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 65055581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).