(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid

C21H27N3O5 — CID 165422182

IUPAC(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H27N3O5/c1-14-16(19(27)23-22-14)12-18(26)24-11-9-17(25)21(13-24,20(28)29)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,17,25H,5,8-13H2,1H3,(H,28,29)(H2,22,23,27)/t17-,21-/m1/s1
InChIKeyQBEXGZXBPYSCFP-DYESRHJHSA-N
MW401.46 g/mol
LogP1.24
Rot. Bonds7

About (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid (PubChem CID 165422182) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
PubChem CID165422182
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H27N3O5/c1-14-16(19(27)23-22-14)12-18(26)24-11-9-17(25)21(13-24,20(28)29)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,17,25H,5,8-13H2,1H3,(H,28,29)(H2,22,23,27)/t17-,21-/m1/s1
InChIKeyQBEXGZXBPYSCFP-DYESRHJHSA-N
XLogP1.24
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(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)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (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) is (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid is Cc1[nH][nH]c(=O)c1CC(=O)N1CC[C@@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The InChIKey is QBEXGZXBPYSCFP-DYESRHJHSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-16(19(27)23-22-14)12-18(26)24-11-9-17(25)21(13-24,20(28)29)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,17,25H,5,8-13H2,1H3,(H,28,29)(H2,22,23,27)/t17-,21-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 165422182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).