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

C19H23N3O3 — CID 135103409

IUPAC(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ncc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)cn1
InChIInChI=1S/C19H23N3O3/c1-14-20-10-16(11-21-14)12-22-8-7-19(18(24)25,17(23)13-22)9-15-5-3-2-4-6-15/h2-6,10-11,17,23H,7-9,12-13H2,1H3,(H,24,25)/t17-,19+/m0/s1
InChIKeyWJLPXRJVYFVZLG-PKOBYXMFSA-N
MW341.41 g/mol
LogP1.67
Rot. Bonds5

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

(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 135103409) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
PubChem CID135103409
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ncc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)cn1
InChIInChI=1S/C19H23N3O3/c1-14-20-10-16(11-21-14)12-22-8-7-19(18(24)25,17(23)13-22)9-15-5-3-2-4-6-15/h2-6,10-11,17,23H,7-9,12-13H2,1H3,(H,24,25)/t17-,19+/m0/s1
InChIKeyWJLPXRJVYFVZLG-PKOBYXMFSA-N
XLogP1.67
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113665
(3R,4S)-4-benzyl-3-hydroxy-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-4-carboxylic acid
CID 135112538
(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113654
(3S,4S)-4-benzyl-1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135112366
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162629508
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid
CID 135107704
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135088187
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3R,4S)-4-benzyl-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxylic acid;formic acid
CID 171321505

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid (CID 135103409) is (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid is Cc1ncc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)cn1.
What is the InChIKey of (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WJLPXRJVYFVZLG-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-20-10-16(11-21-14)12-22-8-7-19(18(24)25,17(23)13-22)9-15-5-3-2-4-6-15/h2-6,10-11,17,23H,7-9,12-13H2,1H3,(H,24,25)/t17-,19+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid?
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135103409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).