(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid

C21H28N4O4 — CID 155912950

IUPAC(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
SMILESO=C(CCCn1cncn1)N1CC[C@@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H28N4O4/c26-18-10-13-24(19(27)9-5-12-25-16-22-15-23-25)14-21(18,20(28)29)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,15-16,18,26H,4-5,8-14H2,(H,28,29)/t18-,21-/m1/s1
InChIKeyREQINZKOMOCGPH-WIYYLYMNSA-N
MW400.48 g/mol
LogP1.75
Rot. Bonds9

About (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 155912950) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
PubChem CID155912950
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
SMILESO=C(CCCn1cncn1)N1CC[C@@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H28N4O4/c26-18-10-13-24(19(27)9-5-12-25-16-22-15-23-25)14-21(18,20(28)29)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,15-16,18,26H,4-5,8-14H2,(H,28,29)/t18-,21-/m1/s1
InChIKeyREQINZKOMOCGPH-WIYYLYMNSA-N
XLogP1.75
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 155912272
1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96534653
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165422182
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
(3R,4S)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid (CID 155912950) is (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid is O=C(CCCn1cncn1)N1CC[C@@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is REQINZKOMOCGPH-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H28N4O4/c26-18-10-13-24(19(27)9-5-12-25-16-22-15-23-25)14-21(18,20(28)29)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,15-16,18,26H,4-5,8-14H2,(H,28,29)/t18-,21-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155912950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).