(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid

C18H20ClN3O4 — CID 165425412

IUPAC(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCn1cc(Cl)c(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)n1
InChIInChI=1S/C18H20ClN3O4/c1-21-10-13(19)15(20-21)16(24)22-8-7-14(23)18(11-22,17(25)26)9-12-5-3-2-4-6-12/h2-6,10,14,23H,7-9,11H2,1H3,(H,25,26)/t14-,18-/m1/s1
InChIKeyRILXPBPSTDOQMV-RDTXWAMCSA-N
MW377.83 g/mol
LogP1.59
Rot. Bonds4

About (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 165425412) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID165425412
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
SMILESCn1cc(Cl)c(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)n1
InChIInChI=1S/C18H20ClN3O4/c1-21-10-13(19)15(20-21)16(24)22-8-7-14(23)18(11-22,17(25)26)9-12-5-3-2-4-6-12/h2-6,10,14,23H,7-9,11H2,1H3,(H,25,26)/t14-,18-/m1/s1
InChIKeyRILXPBPSTDOQMV-RDTXWAMCSA-N
XLogP1.59
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163315540
(3R,4R)-3-benzyl-4-hydroxy-1-(2-oxo-1H-pyrazine-3-carbonyl)piperidine-3-carboxylic acid
CID 157012893
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 164689684
(3R,4R)-3-benzyl-4-hydroxy-1-(1H-imidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 165428792
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644
(3R,4R)-3-benzyl-4-hydroxy-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 163318555
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622676
(3R,4S)-3-benzyl-1-(2,6-dimethoxypyridine-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 164699824
(3R,4R)-1-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166614694
(3R,4S)-3-benzyl-4-hydroxy-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
CID 166614264
(3R,4S)-3-benzyl-4-hydroxy-1-(quinoline-5-carbonyl)piperidine-3-carboxylic acid
CID 164696101

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid (CID 165425412) is (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid is Cn1cc(Cl)c(C(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)n1.
What is the InChIKey of (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is RILXPBPSTDOQMV-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-21-10-13(19)15(20-21)16(24)22-8-7-14(23)18(11-22,17(25)26)9-12-5-3-2-4-6-12/h2-6,10,14,23H,7-9,11H2,1H3,(H,25,26)/t14-,18-/m1/s1.
What are the key properties of (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 165425412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).