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

C22H25NO5 — CID 163312108

IUPAC(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)ccc1C
InChIInChI=1S/C22H25NO5/c1-15-8-9-17(12-18(15)28-2)20(25)23-11-10-19(24)22(14-23,21(26)27)13-16-6-4-3-5-7-16/h3-9,12,19,24H,10-11,13-14H2,1-2H3,(H,26,27)/t19-,22-/m1/s1
InChIKeyXKEKOJTUCPZTJN-DENIHFKCSA-N
MW383.44 g/mol
LogP2.52
Rot. Bonds5

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

(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 163312108) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID163312108
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)ccc1C
InChIInChI=1S/C22H25NO5/c1-15-8-9-17(12-18(15)28-2)20(25)23-11-10-19(24)22(14-23,21(26)27)13-16-6-4-3-5-7-16/h3-9,12,19,24H,10-11,13-14H2,1-2H3,(H,26,27)/t19-,22-/m1/s1
InChIKeyXKEKOJTUCPZTJN-DENIHFKCSA-N
XLogP2.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
CID 164699959
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
(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-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824
(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)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 163318555
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid (CID 163312108) is (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid is COc1cc(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)ccc1C.
What is the InChIKey of (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is XKEKOJTUCPZTJN-DENIHFKCSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15-8-9-17(12-18(15)28-2)20(25)23-11-10-19(24)22(14-23,21(26)27)13-16-6-4-3-5-7-16/h3-9,12,19,24H,10-11,13-14H2,1-2H3,(H,26,27)/t19-,22-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163312108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).