3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

C15H21FN2O3 — CID 102877392

IUPAC3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCN(CCC(=O)O)CC2)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-21-13-3-2-12(14(16)10-13)11-18-8-6-17(7-9-18)5-4-15(19)20/h2-3,10H,4-9,11H2,1H3,(H,19,20)
InChIKeyPTRGJBUQUGWRNK-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.43
Rot. Bonds6

About 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 102877392) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID102877392
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCN(CCC(=O)O)CC2)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-21-13-3-2-12(14(16)10-13)11-18-8-6-17(7-9-18)5-4-15(19)20/h2-3,10H,4-9,11H2,1H3,(H,19,20)
InChIKeyPTRGJBUQUGWRNK-UHFFFAOYSA-N
XLogP1.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 102876137
N-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 102876940
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
1-[(2-fluoro-4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 102877143
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 102877482
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
4-ethoxy-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 77089960
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (CID 102877392) is 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is COc1ccc(CN2CCN(CCC(=O)O)CC2)c(F)c1.
What is the InChIKey of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is PTRGJBUQUGWRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-21-13-3-2-12(14(16)10-13)11-18-8-6-17(7-9-18)5-4-15(19)20/h2-3,10H,4-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 102877392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).