(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid

C22H25NO4 — CID 135100858

IUPAC(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESCc1cccc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1C
InChIInChI=1S/C22H25NO4/c1-15-7-6-10-18(16(15)2)20(25)23-12-11-22(21(26)27,19(24)14-23)13-17-8-4-3-5-9-17/h3-10,19,24H,11-14H2,1-2H3,(H,26,27)/t19-,22+/m0/s1
InChIKeyKCTWKGFTVQPIDZ-SIKLNZKXSA-N
MW367.45 g/mol
LogP2.82
Rot. Bonds4

About (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid

(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135100858) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135100858
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESCc1cccc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1C
InChIInChI=1S/C22H25NO4/c1-15-7-6-10-18(16(15)2)20(25)23-12-11-22(21(26)27,19(24)14-23)13-17-8-4-3-5-9-17/h3-10,19,24H,11-14H2,1-2H3,(H,26,27)/t19-,22+/m0/s1
InChIKeyKCTWKGFTVQPIDZ-SIKLNZKXSA-N
XLogP2.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135088187
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241
(3S,4S)-4-benzyl-1-[2-(1,3-dimethylpyrazol-4-yl)acetyl]-3-hydroxypiperidine-4-carboxylic acid
CID 164693422
(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 155919133

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid (CID 135100858) is (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid is Cc1cccc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1C.
What is the InChIKey of (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is KCTWKGFTVQPIDZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-7-6-10-18(16(15)2)20(25)23-12-11-22(21(26)27,19(24)14-23)13-17-8-4-3-5-9-17/h3-10,19,24H,11-14H2,1-2H3,(H,26,27)/t19-,22+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid?
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135100858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).