(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid

C19H28N2O5 — CID 163319576

IUPAC(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
SMILESCOCCN(C)CC(=O)N1CC[C@@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H28N2O5/c1-20(10-11-26-2)13-17(23)21-9-8-16(22)19(14-21,18(24)25)12-15-6-4-3-5-7-15/h3-7,16,22H,8-14H2,1-2H3,(H,24,25)/t16-,19-/m1/s1
InChIKeyPYSBMOHVWRYYIB-VQIMIIECSA-N
MW364.44 g/mol
LogP0.47
Rot. Bonds8

About (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid

(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid (PubChem CID 163319576) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
PubChem CID163319576
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
SMILESCOCCN(C)CC(=O)N1CC[C@@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C19H28N2O5/c1-20(10-11-26-2)13-17(23)21-9-8-16(22)19(14-21,18(24)25)12-15-6-4-3-5-7-15/h3-7,16,22H,8-14H2,1-2H3,(H,24,25)/t16-,19-/m1/s1
InChIKeyPYSBMOHVWRYYIB-VQIMIIECSA-N
XLogP0.47
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154564383
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
CID 135101245
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622676
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 155502443
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid (CID 163319576) is (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid is COCCN(C)CC(=O)N1CC[C@@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is PYSBMOHVWRYYIB-VQIMIIECSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-20(10-11-26-2)13-17(23)21-9-8-16(22)19(14-21,18(24)25)12-15-6-4-3-5-7-15/h3-7,16,22H,8-14H2,1-2H3,(H,24,25)/t16-,19-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid?
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 0.47, 8 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-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163319576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).