(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

C21H26N2O3 — CID 155912272

IUPAC(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CCCc2ccccc2)CN(Cc2ccncc2)CC[C@@H]1O
InChIInChI=1S/C21H26N2O3/c24-19-10-14-23(15-18-8-12-22-13-9-18)16-21(19,20(25)26)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,12-13,19,24H,4,7,10-11,14-16H2,(H,25,26)/t19-,21+/m0/s1
InChIKeyHSZWTBXFSLFNBD-PZJWPPBQSA-N
MW354.45 g/mol
LogP2.74
Rot. Bonds7

About (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 155912272) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
PubChem CID155912272
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CCCc2ccccc2)CN(Cc2ccncc2)CC[C@@H]1O
InChIInChI=1S/C21H26N2O3/c24-19-10-14-23(15-18-8-12-22-13-9-18)16-21(19,20(25)26)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,12-13,19,24H,4,7,10-11,14-16H2,(H,25,26)/t19-,21+/m0/s1
InChIKeyHSZWTBXFSLFNBD-PZJWPPBQSA-N
XLogP2.74
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
(3R)-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 95402837
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
CID 155915327
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
(3R,4S)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid (CID 155912272) is (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid is O=C(O)[C@]1(CCCc2ccccc2)CN(Cc2ccncc2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is HSZWTBXFSLFNBD-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-19-10-14-23(15-18-8-12-22-13-9-18)16-21(19,20(25)26)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,12-13,19,24H,4,7,10-11,14-16H2,(H,25,26)/t19-,21+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155912272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).