(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid

C21H24N2O4 — CID 155917579

IUPAC(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
SMILESO=C(CCc1cccnc1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1
InChIInChI=1S/C21H24N2O4/c24-18-15-23(19(25)9-8-17-7-4-11-22-14-17)12-10-21(18,20(26)27)13-16-5-2-1-3-6-16/h1-7,11,14,18,24H,8-10,12-13,15H2,(H,26,27)/t18-,21-/m1/s1
InChIKeyXVMJLOKEQOOGAB-WIYYLYMNSA-N
MW368.43 g/mol
LogP1.92
Rot. Bonds6

About (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid

(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid (PubChem CID 155917579) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
PubChem CID155917579
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
SMILESO=C(CCc1cccnc1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1
InChIInChI=1S/C21H24N2O4/c24-18-15-23(19(25)9-8-17-7-4-11-22-14-17)12-10-21(18,20(26)27)13-16-5-2-1-3-6-16/h1-7,11,14,18,24H,8-10,12-13,15H2,(H,26,27)/t18-,21-/m1/s1
InChIKeyXVMJLOKEQOOGAB-WIYYLYMNSA-N
XLogP1.92
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
(3S,4S)-4-benzyl-1-[2-(1,3-dimethylpyrazol-4-yl)acetyl]-3-hydroxypiperidine-4-carboxylic acid
CID 164693422
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 70772789
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid (CID 155917579) is (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid is O=C(CCc1cccnc1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid?
The InChIKey is XVMJLOKEQOOGAB-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-18-15-23(19(25)9-8-17-7-4-11-22-14-17)12-10-21(18,20(26)27)13-16-5-2-1-3-6-16/h1-7,11,14,18,24H,8-10,12-13,15H2,(H,26,27)/t18-,21-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 155917579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).