3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid

C21H25NO4 — CID 97187424

IUPAC3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
SMILESCOc1cccc(OCCN2CCC[C@H](c3cccc(C(=O)O)c3)C2)c1
InChIInChI=1S/C21H25NO4/c1-25-19-8-3-9-20(14-19)26-12-11-22-10-4-7-18(15-22)16-5-2-6-17(13-16)21(23)24/h2-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyUAFFEVVCTIZELH-SFHVURJKSA-N
MW355.43 g/mol
LogP3.65
Rot. Bonds7

About 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid (PubChem CID 97187424) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
PubChem CID97187424
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
SMILESCOc1cccc(OCCN2CCC[C@H](c3cccc(C(=O)O)c3)C2)c1
InChIInChI=1S/C21H25NO4/c1-25-19-8-3-9-20(14-19)26-12-11-22-10-4-7-18(15-22)16-5-2-6-17(13-16)21(23)24/h2-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyUAFFEVVCTIZELH-SFHVURJKSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
(3S)-1-ethyl-3-(3-methoxyphenyl)piperidine
CID 22856997
(3S)-3-(3-methoxyphenyl)-1-(3-phenylpropyl)piperidine
CID 54564163

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid (CID 97187424) is 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid is COc1cccc(OCCN2CCC[C@H](c3cccc(C(=O)O)c3)C2)c1.
What is the InChIKey of 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid?
The InChIKey is UAFFEVVCTIZELH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-19-8-3-9-20(14-19)26-12-11-22-10-4-7-18(15-22)16-5-2-6-17(13-16)21(23)24/h2-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97187424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).