(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C21H31NO6 — CID 164695824

IUPAC(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOCCCCCC(=O)N1CC[C@@H](O)[C@](Cc2cccc(OC)c2)(C(=O)O)C1
InChIInChI=1S/C21H31NO6/c1-27-12-5-3-4-9-19(24)22-11-10-18(23)21(15-22,20(25)26)14-16-7-6-8-17(13-16)28-2/h6-8,13,18,23H,3-5,9-12,14-15H2,1-2H3,(H,25,26)/t18-,21-/m1/s1
InChIKeyFTHKHUBBFBKIKA-WIYYLYMNSA-N
MW393.48 g/mol
LogP2.11
Rot. Bonds10

About (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 164695824) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID164695824
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOCCCCCC(=O)N1CC[C@@H](O)[C@](Cc2cccc(OC)c2)(C(=O)O)C1
InChIInChI=1S/C21H31NO6/c1-27-12-5-3-4-9-19(24)22-11-10-18(23)21(15-22,20(25)26)14-16-7-6-8-17(13-16)28-2/h6-8,13,18,23H,3-5,9-12,14-15H2,1-2H3,(H,25,26)/t18-,21-/m1/s1
InChIKeyFTHKHUBBFBKIKA-WIYYLYMNSA-N
XLogP2.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 164698328
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166614694
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576
(3R,4S)-1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid;formic acid
CID 166598864
(3R,4R)-4-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 163305145
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
(3R,4R)-4-hydroxy-3-[(3-methoxyphenyl)methyl]-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164695836
(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164689789
(3R,4R)-1-[6-(dimethylcarbamoyl)-2-pyridinyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 165426762
(3R,4S)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164690546

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 164695824) is (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COCCCCCC(=O)N1CC[C@@H](O)[C@](Cc2cccc(OC)c2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FTHKHUBBFBKIKA-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H31NO6/c1-27-12-5-3-4-9-19(24)22-11-10-18(23)21(15-22,20(25)26)14-16-7-6-8-17(13-16)28-2/h6-8,13,18,23H,3-5,9-12,14-15H2,1-2H3,(H,25,26)/t18-,21-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164695824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).