(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid

C19H27NO4 — CID 135111794

IUPAC(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
SMILESCC(C)CCC(=O)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C19H27NO4/c1-14(2)8-9-17(22)20-11-10-19(18(23)24,16(21)13-20)12-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyNIDLPFQUSHUZEK-QFBILLFUSA-N
MW333.43 g/mol
LogP2.33
Rot. Bonds6

About (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid

(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid (PubChem CID 135111794) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
PubChem CID135111794
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
SMILESCC(C)CCC(=O)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C19H27NO4/c1-14(2)8-9-17(22)20-11-10-19(18(23)24,16(21)13-20)12-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
InChIKeyNIDLPFQUSHUZEK-QFBILLFUSA-N
XLogP2.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3R,4S)-4-benzyl-3-hydroxy-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
CID 137337724
(3S,4S)-4-benzyl-1-[2-(1,3-dimethylpyrazol-4-yl)acetyl]-3-hydroxypiperidine-4-carboxylic acid
CID 164693422
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135088187

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid (CID 135111794) is (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid is CC(C)CCC(=O)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid?
The InChIKey is NIDLPFQUSHUZEK-QFBILLFUSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(2)8-9-17(22)20-11-10-19(18(23)24,16(21)13-20)12-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid?
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 135111794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).