(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid

C23H34N2O4 — CID 135088727

IUPAC(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(CCCN1CCCCCC1)N1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C23H34N2O4/c26-20-12-16-25(21(27)11-8-15-24-13-6-1-2-7-14-24)18-23(20,22(28)29)17-19-9-4-3-5-10-19/h3-5,9-10,20,26H,1-2,6-8,11-18H2,(H,28,29)/t20-,23-/m0/s1
InChIKeyZFIZKXSAGWJVSU-REWPJTCUSA-N
MW402.54 g/mol
LogP2.55
Rot. Bonds7

About (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135088727) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135088727
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(CCCN1CCCCCC1)N1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C23H34N2O4/c26-20-12-16-25(21(27)11-8-15-24-13-6-1-2-7-14-24)18-23(20,22(28)29)17-19-9-4-3-5-10-19/h3-5,9-10,20,26H,1-2,6-8,11-18H2,(H,28,29)/t20-,23-/m0/s1
InChIKeyZFIZKXSAGWJVSU-REWPJTCUSA-N
XLogP2.55
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
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
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
CID 135101245
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(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-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 163308663
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid (CID 135088727) is (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid is O=C(CCCN1CCCCCC1)N1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is ZFIZKXSAGWJVSU-REWPJTCUSA-N. The full InChI is InChI=1S/C23H34N2O4/c26-20-12-16-25(21(27)11-8-15-24-13-6-1-2-7-14-24)18-23(20,22(28)29)17-19-9-4-3-5-10-19/h3-5,9-10,20,26H,1-2,6-8,11-18H2,(H,28,29)/t20-,23-/m0/s1.
What are the key properties of (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 402.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135088727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).