3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid

C12H15FN2O3 — CID 116829356

IUPAC3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid
SMILESCOc1ccc(F)cc1C1NCCNC1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-18-9-3-2-7(13)6-8(9)10-11(12(16)17)15-5-4-14-10/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyXPGTYJZQYKWWJA-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.52
Rot. Bonds3

About 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid

3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid (PubChem CID 116829356) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid
PubChem CID116829356
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid
SMILESCOc1ccc(F)cc1C1NCCNC1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-18-9-3-2-7(13)6-8(9)10-11(12(16)17)15-5-4-14-10/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyXPGTYJZQYKWWJA-UHFFFAOYSA-N
XLogP0.52
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid
CID 116829366
2-(5-fluoro-2-methoxyphenyl)pyrrolidin-3-one
CID 83834380
2-(5-fluoro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 82782977
(2S)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 55277653
2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 141396383
3-(2,5-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 79337990
1-(5-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543736
2-(5-fluoro-2-methoxyphenyl)thiomorpholine
CID 82081138
2-cyclopentyl-4-fluoro-1-methoxybenzene
CID 67457026
(5-fluoro-2-methoxyphenyl)-thiomorpholin-3-ylmethanone
CID 116609664
(2S)-3-(2,4-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 118295399
(2S)-4-fluoro-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 175530284

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid (CID 116829356) is 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid is COc1ccc(F)cc1C1NCCNC1C(=O)O.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid?
The InChIKey is XPGTYJZQYKWWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-18-9-3-2-7(13)6-8(9)10-11(12(16)17)15-5-4-14-10/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid?
3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid has a molecular weight of 254.26 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 116829356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).