(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C16H24ClN3O4 — CID 163315540

IUPAC(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2nn(C)cc2Cl)CC[C@H]1O
InChIInChI=1S/C16H24ClN3O4/c1-10(2)4-6-16(15(23)24)9-20(7-5-12(16)21)14(22)13-11(17)8-19(3)18-13/h8,10,12,21H,4-7,9H2,1-3H3,(H,23,24)/t12-,16-/m1/s1
InChIKeyXLTVZCIFDWQLCR-MLGOLLRUSA-N
MW357.84 g/mol
LogP1.79
Rot. Bonds5

About (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163315540) has the molecular formula C16H24ClN3O4 and a molecular weight of 357.84 g/mol. Its IUPAC name is (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163315540
Molecular FormulaC16H24ClN3O4
Molecular Weight357.84 g/mol
Exact Mass357.15
IUPAC Name(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2nn(C)cc2Cl)CC[C@H]1O
InChIInChI=1S/C16H24ClN3O4/c1-10(2)4-6-16(15(23)24)9-20(7-5-12(16)21)14(22)13-11(17)8-19(3)18-13/h8,10,12,21H,4-7,9H2,1-3H3,(H,23,24)/t12-,16-/m1/s1
InChIKeyXLTVZCIFDWQLCR-MLGOLLRUSA-N
XLogP1.79
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypiperidine-3-carboxylic acid
CID 165425412
(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163310937
(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162625582
(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162635456
(3R,4R)-1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157014502
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 163310026
(3R,4S)-4-hydroxy-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-propylpiperidine-3-carboxylic acid
CID 163315681
(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157017455

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163315540) is (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2nn(C)cc2Cl)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is XLTVZCIFDWQLCR-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H24ClN3O4/c1-10(2)4-6-16(15(23)24)9-20(7-5-12(16)21)14(22)13-11(17)8-19(3)18-13/h8,10,12,21H,4-7,9H2,1-3H3,(H,23,24)/t12-,16-/m1/s1.
What are the key properties of (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 357.84 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163315540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).