3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid

C21H25NO4 — CID 97197480

IUPAC3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(Cc3cccc(OCCO)c3)C2)c1
InChIInChI=1S/C21H25NO4/c23-10-11-26-20-8-1-4-16(12-20)14-22-9-3-7-19(15-22)17-5-2-6-18(13-17)21(24)25/h1-2,4-6,8,12-13,19,23H,3,7,9-11,14-15H2,(H,24,25)/t19-/m0/s1
InChIKeyVZNFCAYWMBZIBG-IBGZPJMESA-N
MW355.43 g/mol
LogP3.14
Rot. Bonds7

About 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid (PubChem CID 97197480) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
PubChem CID97197480
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(Cc3cccc(OCCO)c3)C2)c1
InChIInChI=1S/C21H25NO4/c23-10-11-26-20-8-1-4-16(12-20)14-22-9-3-7-19(15-22)17-5-2-6-18(13-17)21(24)25/h1-2,4-6,8,12-13,19,23H,3,7,9-11,14-15H2,(H,24,25)/t19-/m0/s1
InChIKeyVZNFCAYWMBZIBG-IBGZPJMESA-N
XLogP3.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
CID 97196675
3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122035044
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid (CID 97197480) is 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@H]2CCCN(Cc3cccc(OCCO)c3)C2)c1.
What is the InChIKey of 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid?
The InChIKey is VZNFCAYWMBZIBG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO4/c23-10-11-26-20-8-1-4-16(12-20)14-22-9-3-7-19(15-22)17-5-2-6-18(13-17)21(24)25/h1-2,4-6,8,12-13,19,23H,3,7,9-11,14-15H2,(H,24,25)/t19-/m0/s1.
What are the key properties of 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97197480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).