(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid

C21H27N3O3 — CID 164698806

IUPAC(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCCc1cnc(C)nc1N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H27N3O3/c1-3-7-17-13-22-15(2)23-19(17)24-11-10-18(25)21(14-24,20(26)27)12-16-8-5-4-6-9-16/h4-6,8-9,13,18,25H,3,7,10-12,14H2,1-2H3,(H,26,27)/t18-,21+/m0/s1
InChIKeyNVFGKKAIXMBTGE-GHTZIAJQSA-N
MW369.47 g/mol
LogP2.62
Rot. Bonds6

About (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid

(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 164698806) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID164698806
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCCc1cnc(C)nc1N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C21H27N3O3/c1-3-7-17-13-22-15(2)23-19(17)24-11-10-18(25)21(14-24,20(26)27)12-16-8-5-4-6-9-16/h4-6,8-9,13,18,25H,3,7,10-12,14H2,1-2H3,(H,26,27)/t18-,21+/m0/s1
InChIKeyNVFGKKAIXMBTGE-GHTZIAJQSA-N
XLogP2.62
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 164698806) is (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid is CCCc1cnc(C)nc1N1CC[C@H](O)[C@](Cc2ccccc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is NVFGKKAIXMBTGE-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-7-17-13-22-15(2)23-19(17)24-11-10-18(25)21(14-24,20(26)27)12-16-8-5-4-6-9-16/h4-6,8-9,13,18,25H,3,7,10-12,14H2,1-2H3,(H,26,27)/t18-,21+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid?
(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164698806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).