(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid

C21H24N2O6 — CID 164699824

IUPAC(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c(OC)n1
InChIInChI=1S/C21H24N2O6/c1-28-17-9-8-15(18(22-17)29-2)19(25)23-11-10-16(24)21(13-23,20(26)27)12-14-6-4-3-5-7-14/h3-9,16,24H,10-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1
InChIKeyGPLHLDNBRQFMCD-HRAATJIYSA-N
MW400.43 g/mol
LogP1.62
Rot. Bonds6

About (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 164699824) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID164699824
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c(OC)n1
InChIInChI=1S/C21H24N2O6/c1-28-17-9-8-15(18(22-17)29-2)19(25)23-11-10-16(24)21(13-23,20(26)27)12-14-6-4-3-5-7-14/h3-9,16,24H,10-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1
InChIKeyGPLHLDNBRQFMCD-HRAATJIYSA-N
XLogP1.62
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381
(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 163318555
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
CID 164696101
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 165425412
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 25459630
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid (CID 164699824) is (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid is COc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c(OC)n1.
What is the InChIKey of (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is GPLHLDNBRQFMCD-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-28-17-9-8-15(18(22-17)29-2)19(25)23-11-10-16(24)21(13-23,20(26)27)12-14-6-4-3-5-7-14/h3-9,16,24H,10-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 164699824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).