(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid

C21H22FNO5 — CID 166619260

IUPAC(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)cc1O
InChIInChI=1S/C21H22FNO5/c1-13-2-5-15(10-17(13)24)19(26)23-9-8-18(25)21(12-23,20(27)28)11-14-3-6-16(22)7-4-14/h2-7,10,18,24-25H,8-9,11-12H2,1H3,(H,27,28)/t18-,21+/m0/s1
InChIKeyXKDHZFPZLPSWDG-GHTZIAJQSA-N
MW387.41 g/mol
LogP2.36
Rot. Bonds4

About (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 166619260) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID166619260
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)cc1O
InChIInChI=1S/C21H22FNO5/c1-13-2-5-15(10-17(13)24)19(26)23-9-8-18(25)21(12-23,20(27)28)11-14-3-6-16(22)7-4-14/h2-7,10,18,24-25H,8-9,11-12H2,1H3,(H,27,28)/t18-,21+/m0/s1
InChIKeyXKDHZFPZLPSWDG-GHTZIAJQSA-N
XLogP2.36
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 166617407
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4S)-3-benzyl-4-hydroxy-1-(1H-indole-5-carbonyl)piperidine-3-carboxylic acid
CID 164699959

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid (CID 166619260) is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC[C@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)cc1O.
What is the InChIKey of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is XKDHZFPZLPSWDG-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-13-2-5-15(10-17(13)24)19(26)23-9-8-18(25)21(12-23,20(27)28)11-14-3-6-16(22)7-4-14/h2-7,10,18,24-25H,8-9,11-12H2,1H3,(H,27,28)/t18-,21+/m0/s1.
What are the key properties of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid?
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 166619260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).