3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid

C20H23NO3 — CID 136583635

IUPAC3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CC[C@H](c3ccccc3)[C@H](CO)C2)c1
InChIInChI=1S/C20H23NO3/c22-14-18-13-21(10-9-19(18)16-6-2-1-3-7-16)12-15-5-4-8-17(11-15)20(23)24/h1-8,11,18-19,22H,9-10,12-14H2,(H,23,24)/t18-,19+/m0/s1
InChIKeyMBKOMNHOHFDXOF-RBUKOAKNSA-N
MW325.41 g/mol
LogP2.98
Rot. Bonds5

About 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid

3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid (PubChem CID 136583635) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
PubChem CID136583635
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CC[C@H](c3ccccc3)[C@H](CO)C2)c1
InChIInChI=1S/C20H23NO3/c22-14-18-13-21(10-9-19(18)16-6-2-1-3-7-16)12-15-5-4-8-17(11-15)20(23)24/h1-8,11,18-19,22H,9-10,12-14H2,(H,23,24)/t18-,19+/m0/s1
InChIKeyMBKOMNHOHFDXOF-RBUKOAKNSA-N
XLogP2.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-N-phenylbenzamide
CID 146128757
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
[(3R,4S)-1-benzyl-4-(2-methylphenyl)piperidin-3-yl]methanol
CID 141122273
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[(3S,4R)-1-butyl-4-phenylpiperidin-3-yl]methanol
CID 70364830
N-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-3-pyrrol-1-ylbenzamide
CID 75393508

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid (CID 136583635) is 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CC[C@H](c3ccccc3)[C@H](CO)C2)c1.
What is the InChIKey of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
The InChIKey is MBKOMNHOHFDXOF-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23NO3/c22-14-18-13-21(10-9-19(18)16-6-2-1-3-7-16)12-15-5-4-8-17(11-15)20(23)24/h1-8,11,18-19,22H,9-10,12-14H2,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136583635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).