2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

C15H20FNO3 — CID 107880844

IUPAC2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC1CCN(Cc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C15H20FNO3/c1-20-10-11-4-6-17(7-5-11)9-12-2-3-14(16)13(8-12)15(18)19/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19)
InChIKeyWDZMYUKJPHUPRH-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.38
Rot. Bonds5

About 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid

2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 107880844) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID107880844
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOCC1CCN(Cc2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C15H20FNO3/c1-20-10-11-4-6-17(7-5-11)9-12-2-3-14(16)13(8-12)15(18)19/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19)
InChIKeyWDZMYUKJPHUPRH-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107880779
4-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107907966
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814
1-(2-fluorophenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63973305
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
2-[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346064
2-ethoxy-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981139
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 107880844) is 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is COCC1CCN(Cc2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is WDZMYUKJPHUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-20-10-11-4-6-17(7-5-11)9-12-2-3-14(16)13(8-12)15(18)19/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid?
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 107880844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).