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

C22H25NO5 — CID 135096483

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

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

(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid (PubChem CID 135096483) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
PubChem CID135096483
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ccc1C
InChIInChI=1S/C22H25NO5/c1-15-8-9-17(12-18(15)28-2)20(25)23-11-10-22(21(26)27,19(24)14-23)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
InChIKeyAJIRBENJLAMNDC-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

(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 155919133
(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135112979
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135088187
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid (CID 135096483) is (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid is COc1cc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)ccc1C.
What is the InChIKey of (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid?
The InChIKey is AJIRBENJLAMNDC-DENIHFKCSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15-8-9-17(12-18(15)28-2)20(25)23-11-10-22(21(26)27,19(24)14-23)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 (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-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 (3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 135096483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).