(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid

C21H23FN2O4 — CID 163308663

IUPAC(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
SMILESO=C(CCc1ccccn1)N1CC[C@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C21H23FN2O4/c22-16-5-3-4-15(12-16)13-21(20(27)28)14-24(11-9-18(21)25)19(26)8-7-17-6-1-2-10-23-17/h1-6,10,12,18,25H,7-9,11,13-14H2,(H,27,28)/t18-,21+/m0/s1
InChIKeyWHWBLXIXBQMIGG-GHTZIAJQSA-N
MW386.42 g/mol
LogP2.06
Rot. Bonds6

About (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 163308663) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
PubChem CID163308663
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid
SMILESO=C(CCc1ccccn1)N1CC[C@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C21H23FN2O4/c22-16-5-3-4-15(12-16)13-21(20(27)28)14-24(11-9-18(21)25)19(26)8-7-17-6-1-2-10-23-17/h1-6,10,12,18,25H,7-9,11,13-14H2,(H,27,28)/t18-,21+/m0/s1
InChIKeyWHWBLXIXBQMIGG-GHTZIAJQSA-N
XLogP2.06
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 164688508
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
(3R,4R)-1-(6-aminopyridine-2-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322666
(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691120
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
CID 171707885
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
CID 164696101
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(3R,4R)-4-hydroxy-1-(6-methoxyhexanoyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164695824
(3R,4S)-1-(5-acetyl-2-pyridinyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171711374

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid (CID 163308663) is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid is O=C(CCc1ccccn1)N1CC[C@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid?
The InChIKey is WHWBLXIXBQMIGG-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H23FN2O4/c22-16-5-3-4-15(12-16)13-21(20(27)28)14-24(11-9-18(21)25)19(26)8-7-17-6-1-2-10-23-17/h1-6,10,12,18,25H,7-9,11,13-14H2,(H,27,28)/t18-,21+/m0/s1.
What are the key properties of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid?
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 386.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(3-pyridin-2-ylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163308663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).