(3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

C18H21N3O4 — CID 166620081

IUPAC(3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
SMILESCOc1nccnc1N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C18H21N3O4/c1-25-16-15(19-8-9-20-16)21-10-7-18(17(23)24,14(22)12-21)11-13-5-3-2-4-6-13/h2-6,8-9,14,22H,7,10-12H2,1H3,(H,23,24)/t14-,18+/m0/s1
InChIKeyNWTCFGWUOIFQGY-KBXCAEBGSA-N
MW343.38 g/mol
LogP1.37
Rot. Bonds5

About (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

(3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid (PubChem CID 166620081) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
PubChem CID166620081
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
SMILESCOc1nccnc1N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C18H21N3O4/c1-25-16-15(19-8-9-20-16)21-10-7-18(17(23)24,14(22)12-21)11-13-5-3-2-4-6-13/h2-6,8-9,14,22H,7,10-12H2,1H3,(H,23,24)/t14-,18+/m0/s1
InChIKeyNWTCFGWUOIFQGY-KBXCAEBGSA-N
XLogP1.37
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-[3-(methylamino)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 165425488
(3S,4S)-4-benzyl-3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162629508
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3S,4S)-4-benzyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113665
(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 155919133
(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135109265
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid (CID 166620081) is (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid is COc1nccnc1N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is NWTCFGWUOIFQGY-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-25-16-15(19-8-9-20-16)21-10-7-18(17(23)24,14(22)12-21)11-13-5-3-2-4-6-13/h2-6,8-9,14,22H,7,10-12H2,1H3,(H,23,24)/t14-,18+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid?
(3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-3-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 166620081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).