(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid

C20H29NO5 — CID 162637378

IUPAC(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cc1C
InChIInChI=1S/C20H29NO5/c1-13(2)7-9-20(19(24)25)12-21(10-8-17(20)22)18(23)15-5-6-16(26-4)14(3)11-15/h5-6,11,13,17,22H,7-10,12H2,1-4H3,(H,24,25)/t17-,20-/m1/s1
InChIKeyHPUVKGLMZIZMQM-YLJYHZDGSA-N
MW363.45 g/mol
LogP2.72
Rot. Bonds6

About (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 162637378) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID162637378
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cc1C
InChIInChI=1S/C20H29NO5/c1-13(2)7-9-20(19(24)25)12-21(10-8-17(20)22)18(23)15-5-6-16(26-4)14(3)11-15/h5-6,11,13,17,22H,7-10,12H2,1-4H3,(H,24,25)/t17-,20-/m1/s1
InChIKeyHPUVKGLMZIZMQM-YLJYHZDGSA-N
XLogP2.72
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
(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)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(4-hydroxypiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 82480569
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163314360
[(3R)-3-aminopyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 129462233
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 163310026
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 162637378) is (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid is COc1ccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cc1C.
What is the InChIKey of (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is HPUVKGLMZIZMQM-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(2)7-9-20(19(24)25)12-21(10-8-17(20)22)18(23)15-5-6-16(26-4)14(3)11-15/h5-6,11,13,17,22H,7-10,12H2,1-4H3,(H,24,25)/t17-,20-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 162637378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).