(2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

C16H21NO6 — CID 133123508

IUPAC(2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(CC(=O)N2CC[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO6/c1-22-12-3-4-14(23-2)10(7-12)8-15(19)17-6-5-11(18)9-13(17)16(20)21/h3-4,7,11,13,18H,5-6,8-9H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyCBNXPAQCABOXMT-YPMHNXCESA-N
MW323.35 g/mol
LogP0.68
Rot. Bonds5

About (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

(2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid (PubChem CID 133123508) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
PubChem CID133123508
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(CC(=O)N2CC[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO6/c1-22-12-3-4-14(23-2)10(7-12)8-15(19)17-6-5-11(18)9-13(17)16(20)21/h3-4,7,11,13,18H,5-6,8-9H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyCBNXPAQCABOXMT-YPMHNXCESA-N
XLogP0.68
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
(2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50970711
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
1-[2-(5-acetyl-2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 119176135
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 119435917
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
2-(2,5-dimethoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 78822334

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid (CID 133123508) is (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid is COc1ccc(OC)c(CC(=O)N2CC[C@@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid?
The InChIKey is CBNXPAQCABOXMT-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21NO6/c1-22-12-3-4-14(23-2)10(7-12)8-15(19)17-6-5-11(18)9-13(17)16(20)21/h3-4,7,11,13,18H,5-6,8-9H2,1-2H3,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid?
(2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2,5-dimethoxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 133123508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).