(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

C21H26N2O3 — CID 135113665

IUPAC(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCCc1ccc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)nc1
InChIInChI=1S/C21H26N2O3/c1-2-16-8-9-18(22-13-16)14-23-11-10-21(20(25)26,19(24)15-23)12-17-6-4-3-5-7-17/h3-9,13,19,24H,2,10-12,14-15H2,1H3,(H,25,26)/t19-,21-/m1/s1
InChIKeyDPUUXUODXKBFOT-TZIWHRDSSA-N
MW354.45 g/mol
LogP2.52
Rot. Bonds6

About (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135113665) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135113665
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCCc1ccc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)nc1
InChIInChI=1S/C21H26N2O3/c1-2-16-8-9-18(22-13-16)14-23-11-10-21(20(25)26,19(24)15-23)12-17-6-4-3-5-7-17/h3-9,13,19,24H,2,10-12,14-15H2,1H3,(H,25,26)/t19-,21-/m1/s1
InChIKeyDPUUXUODXKBFOT-TZIWHRDSSA-N
XLogP2.52
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
(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-[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-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162629508
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135088187
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689840
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid (CID 135113665) is (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid is CCc1ccc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)nc1.
What is the InChIKey of (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is DPUUXUODXKBFOT-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-16-8-9-18(22-13-16)14-23-11-10-21(20(25)26,19(24)15-23)12-17-6-4-3-5-7-17/h3-9,13,19,24H,2,10-12,14-15H2,1H3,(H,25,26)/t19-,21-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135113665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).