(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid

C21H22ClNO5 — CID 166622676

IUPAC(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H22ClNO5/c22-16-10-15(6-7-17(16)24)11-19(26)23-9-8-18(25)21(13-23,20(27)28)12-14-4-2-1-3-5-14/h1-7,10,18,24-25H,8-9,11-13H2,(H,27,28)/t18-,21+/m0/s1
InChIKeyKFLNXXHHDQDRTI-GHTZIAJQSA-N
MW403.86 g/mol
LogP2.49
Rot. Bonds5

About (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 166622676) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID166622676
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H22ClNO5/c22-16-10-15(6-7-17(16)24)11-19(26)23-9-8-18(25)21(13-23,20(27)28)12-14-4-2-1-3-5-14/h1-7,10,18,24-25H,8-9,11-13H2,(H,27,28)/t18-,21+/m0/s1
InChIKeyKFLNXXHHDQDRTI-GHTZIAJQSA-N
XLogP2.49
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 165425412
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
CID 135101245
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4R)-1-[2-(3-chloro-5-fluorophenyl)acetyl]-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 157011098

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid (CID 166622676) is (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(Cc1ccc(O)c(Cl)c1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is KFLNXXHHDQDRTI-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H22ClNO5/c22-16-10-15(6-7-17(16)24)11-19(26)23-9-8-18(25)21(13-23,20(27)28)12-14-4-2-1-3-5-14/h1-7,10,18,24-25H,8-9,11-13H2,(H,27,28)/t18-,21+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 403.86 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 166622676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).