(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid

C20H29NO5 — CID 157020114

IUPAC(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cc(C)c1O
InChIInChI=1S/C20H29NO5/c1-12(2)5-7-20(19(25)26)11-21(8-6-16(20)22)18(24)15-9-13(3)17(23)14(4)10-15/h9-10,12,16,22-23H,5-8,11H2,1-4H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyJCFIJGYZLKILJU-OXQOHEQNSA-N
MW363.45 g/mol
LogP2.72
Rot. Bonds5

About (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 157020114) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID157020114
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cc(C)c1O
InChIInChI=1S/C20H29NO5/c1-12(2)5-7-20(19(25)26)11-21(8-6-16(20)22)18(24)15-9-13(3)17(23)14(4)10-15/h9-10,12,16,22-23H,5-8,11H2,1-4H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyJCFIJGYZLKILJU-OXQOHEQNSA-N
XLogP2.72
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162625582
(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162635456
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163315540
(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163310937
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 163310026
(3R,4R)-1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157014502
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157017455
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 157020114) is (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid is Cc1cc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cc(C)c1O.
What is the InChIKey of (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is JCFIJGYZLKILJU-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H29NO5/c1-12(2)5-7-20(19(25)26)11-21(8-6-16(20)22)18(24)15-9-13(3)17(23)14(4)10-15/h9-10,12,16,22-23H,5-8,11H2,1-4H3,(H,25,26)/t16-,20-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 157020114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).