(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid

C24H26N2O4 — CID 163315573

IUPAC(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(CN3CC[C@@H](O)[C@](Cc4ccccc4)(C(=O)O)C3)on2)cc1
InChIInChI=1S/C24H26N2O4/c1-17-7-9-19(10-8-17)21-13-20(30-25-21)15-26-12-11-22(27)24(16-26,23(28)29)14-18-5-3-2-4-6-18/h2-10,13,22,27H,11-12,14-16H2,1H3,(H,28,29)/t22-,24-/m1/s1
InChIKeyNPYMBLXALWKPGX-ISKFKSNPSA-N
MW406.48 g/mol
LogP3.53
Rot. Bonds6

About (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid

(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 163315573) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
PubChem CID163315573
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(-c2cc(CN3CC[C@@H](O)[C@](Cc4ccccc4)(C(=O)O)C3)on2)cc1
InChIInChI=1S/C24H26N2O4/c1-17-7-9-19(10-8-17)21-13-20(30-25-21)15-26-12-11-22(27)24(16-26,23(28)29)14-18-5-3-2-4-6-18/h2-10,13,22,27H,11-12,14-16H2,1H3,(H,28,29)/t22-,24-/m1/s1
InChIKeyNPYMBLXALWKPGX-ISKFKSNPSA-N
XLogP3.53
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid
CID 163341431
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 134714638
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164690019
(3R,4S)-3-benzyl-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 164694563
(3S,4S)-3-benzyl-1-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135098436
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689840
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
(3R,4R)-3-benzyl-4-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine-3-carboxylic acid
CID 163309435
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid (CID 163315573) is (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid is Cc1ccc(-c2cc(CN3CC[C@@H](O)[C@](Cc4ccccc4)(C(=O)O)C3)on2)cc1.
What is the InChIKey of (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is NPYMBLXALWKPGX-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-17-7-9-19(10-8-17)21-13-20(30-25-21)15-26-12-11-22(27)24(16-26,23(28)29)14-18-5-3-2-4-6-18/h2-10,13,22,27H,11-12,14-16H2,1H3,(H,28,29)/t22-,24-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid?
(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163315573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).