(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid

C23H27NO4 — CID 164688644

IUPAC(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
SMILESO=C(CCCc1ccccc1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C23H27NO4/c25-20-14-15-24(21(26)13-7-12-18-8-3-1-4-9-18)17-23(20,22(27)28)16-19-10-5-2-6-11-19/h1-6,8-11,20,25H,7,12-17H2,(H,27,28)/t20-,23+/m0/s1
InChIKeyPPZWQWNATBEMBT-NZQKXSOJSA-N
MW381.47 g/mol
LogP2.92
Rot. Bonds7

About (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid

(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid (PubChem CID 164688644) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
PubChem CID164688644
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
SMILESO=C(CCCc1ccccc1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C23H27NO4/c25-20-14-15-24(21(26)13-7-12-18-8-3-1-4-9-18)17-23(20,22(27)28)16-19-10-5-2-6-11-19/h1-6,8-11,20,25H,7,12-17H2,(H,27,28)/t20-,23+/m0/s1
InChIKeyPPZWQWNATBEMBT-NZQKXSOJSA-N
XLogP2.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
(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)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622676
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid
CID 166599176
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 163308663
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid (CID 164688644) is (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid is O=C(CCCc1ccccc1)N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid?
The InChIKey is PPZWQWNATBEMBT-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H27NO4/c25-20-14-15-24(21(26)13-7-12-18-8-3-1-4-9-18)17-23(20,22(27)28)16-19-10-5-2-6-11-19/h1-6,8-11,20,25H,7,12-17H2,(H,27,28)/t20-,23+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164688644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).