(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid

C24H29NO4 — CID 164689684

IUPAC(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)cc1
InChIInChI=1S/C24H29NO4/c1-17(2)14-18-8-10-20(11-9-18)22(27)25-13-12-21(26)24(16-25,23(28)29)15-19-6-4-3-5-7-19/h3-11,17,21,26H,12-16H2,1-2H3,(H,28,29)/t21-,24+/m0/s1
InChIKeyQFLOIVMKGPSVCP-XUZZJYLKSA-N
MW395.50 g/mol
LogP3.41
Rot. Bonds6

About (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid

(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 164689684) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID164689684
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)cc1
InChIInChI=1S/C24H29NO4/c1-17(2)14-18-8-10-20(11-9-18)22(27)25-13-12-21(26)24(16-25,23(28)29)15-19-6-4-3-5-7-19/h3-11,17,21,26H,12-16H2,1-2H3,(H,28,29)/t21-,24+/m0/s1
InChIKeyQFLOIVMKGPSVCP-XUZZJYLKSA-N
XLogP3.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264
(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
CID 164699959
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 165425412
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 163318555

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid (CID 164689684) is (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid is CC(C)Cc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)cc1.
What is the InChIKey of (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is QFLOIVMKGPSVCP-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H29NO4/c1-17(2)14-18-8-10-20(11-9-18)22(27)25-13-12-21(26)24(16-25,23(28)29)15-19-6-4-3-5-7-19/h3-11,17,21,26H,12-16H2,1-2H3,(H,28,29)/t21-,24+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164689684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).