3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid

C21H25NO4 — CID 132777552

IUPAC3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOC1(COc2ccccc2)CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C21H25NO4/c1-25-21(16-26-19-9-3-2-4-10-19)11-6-12-22(15-21)14-17-7-5-8-18(13-17)20(23)24/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,23,24)
InChIKeyUWTZTJTVTJFRPJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.44
Rot. Bonds7

About 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid

3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 132777552) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID132777552
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCOC1(COc2ccccc2)CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C21H25NO4/c1-25-21(16-26-19-9-3-2-4-10-19)11-6-12-22(15-21)14-17-7-5-8-18(13-17)20(23)24/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,23,24)
InChIKeyUWTZTJTVTJFRPJ-UHFFFAOYSA-N
XLogP3.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 155992013
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122033905
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
(4-fluorophenyl)-[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methanone
CID 155990838
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
2-(4-fluorophenyl)-1-[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 155990933
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
6-[(3S)-3-methoxy-3-(phenoxymethyl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 124980363

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 132777552) is 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid is COC1(COc2ccccc2)CCCN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is UWTZTJTVTJFRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-21(16-26-19-9-3-2-4-10-19)11-6-12-22(15-21)14-17-7-5-8-18(13-17)20(23)24/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,23,24).
What are the key properties of 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 132777552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).