(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid

C20H25N3O4 — CID 135088187

IUPAC(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESCCn1ncc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1C
InChIInChI=1S/C20H25N3O4/c1-3-23-14(2)16(12-21-23)18(25)22-10-9-20(19(26)27,17(24)13-22)11-15-7-5-4-6-8-15/h4-8,12,17,24H,3,9-11,13H2,1-2H3,(H,26,27)/t17-,20+/m0/s1
InChIKeyMFCGIPKOCGHZAO-FXAWDEMLSA-N
MW371.44 g/mol
LogP1.73
Rot. Bonds5

About (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid

(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135088187) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135088187
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESCCn1ncc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1C
InChIInChI=1S/C20H25N3O4/c1-3-23-14(2)16(12-21-23)18(25)22-10-9-20(19(26)27,17(24)13-22)11-15-7-5-4-6-8-15/h4-8,12,17,24H,3,9-11,13H2,1-2H3,(H,26,27)/t17-,20+/m0/s1
InChIKeyMFCGIPKOCGHZAO-FXAWDEMLSA-N
XLogP1.73
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
(1-ethyl-5-methylpyrazol-4-yl)-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97272470
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R,4S)-4-benzyl-3-hydroxy-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
CID 135103409
(3S,4S)-4-benzyl-1-[2-(1,3-dimethylpyrazol-4-yl)acetyl]-3-hydroxypiperidine-4-carboxylic acid
CID 164693422
(3S,4S)-4-benzyl-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 155917579

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid (CID 135088187) is (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid is CCn1ncc(C(=O)N2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1C.
What is the InChIKey of (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is MFCGIPKOCGHZAO-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-23-14(2)16(12-21-23)18(25)22-10-9-20(19(26)27,17(24)13-22)11-15-7-5-4-6-8-15/h4-8,12,17,24H,3,9-11,13H2,1-2H3,(H,26,27)/t17-,20+/m0/s1.
What are the key properties of (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
(3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135088187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).