(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid

C24H29NO4 — CID 155918854

IUPAC(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCc1cccc(CC(=O)N2CC[C@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)c1
InChIInChI=1S/C24H29NO4/c1-18-7-5-10-20(15-18)16-22(27)25-14-12-21(26)24(17-25,23(28)29)13-6-11-19-8-3-2-4-9-19/h2-5,7-10,15,21,26H,6,11-14,16-17H2,1H3,(H,28,29)/t21-,24+/m0/s1
InChIKeyCAFSPBUIIGAUEJ-XUZZJYLKSA-N
MW395.50 g/mol
LogP3.22
Rot. Bonds7

About (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid (PubChem CID 155918854) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
PubChem CID155918854
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
SMILESCc1cccc(CC(=O)N2CC[C@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)c1
InChIInChI=1S/C24H29NO4/c1-18-7-5-10-20(15-18)16-22(27)25-14-12-21(26)24(17-25,23(28)29)13-6-11-19-8-3-2-4-9-19/h2-5,7-10,15,21,26H,6,11-14,16-17H2,1H3,(H,28,29)/t21-,24+/m0/s1
InChIKeyCAFSPBUIIGAUEJ-XUZZJYLKSA-N
XLogP3.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(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-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738
(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,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165421655
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
(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-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid (CID 155918854) is (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid is Cc1cccc(CC(=O)N2CC[C@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)c1.
What is the InChIKey of (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
The InChIKey is CAFSPBUIIGAUEJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H29NO4/c1-18-7-5-10-20(15-18)16-22(27)25-14-12-21(26)24(17-25,23(28)29)13-6-11-19-8-3-2-4-9-19/h2-5,7-10,15,21,26H,6,11-14,16-17H2,1H3,(H,28,29)/t21-,24+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155918854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).