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

C22H25NO5 — CID 165418274

IUPAC(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc(O)cc1)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C22H25NO5/c24-18-10-8-17(9-11-18)20(26)23-14-12-19(25)22(15-23,21(27)28)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,24-25H,4,7,12-15H2,(H,27,28)/t19-,22+/m0/s1
InChIKeyIDNHKPCGSGJDTH-SIKLNZKXSA-N
MW383.44 g/mol
LogP2.69
Rot. Bonds6

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

(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid (PubChem CID 165418274) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
PubChem CID165418274
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc(O)cc1)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C22H25NO5/c24-18-10-8-17(9-11-18)20(26)23-14-12-19(25)22(15-23,21(27)28)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,24-25H,4,7,12-15H2,(H,27,28)/t19-,22+/m0/s1
InChIKeyIDNHKPCGSGJDTH-SIKLNZKXSA-N
XLogP2.69
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738
(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165421655
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
CID 171322557
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
CID 155915327
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 155912272
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid (CID 165418274) is (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid is O=C(c1ccc(O)cc1)N1CC[C@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The InChIKey is IDNHKPCGSGJDTH-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H25NO5/c24-18-10-8-17(9-11-18)20(26)23-14-12-19(25)22(15-23,21(27)28)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19,24-25H,4,7,12-15H2,(H,27,28)/t19-,22+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 165418274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).