methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate

C17H19N3O4 — CID 50948259

IUPACmethyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C17H19N3O4/c1-24-17(23)15-11-12(21)7-10-19(15)16(22)13-5-2-3-6-14(13)20-9-4-8-18-20/h2-6,8-9,12,15,21H,7,10-11H2,1H3/t12-,15+/m0/s1
InChIKeyDWAQJPNABUMLQA-SWLSCSKDSA-N
MW329.36 g/mol
LogP1.01
Rot. Bonds3

About methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate

methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate (PubChem CID 50948259) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate
PubChem CID50948259
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C17H19N3O4/c1-24-17(23)15-11-12(21)7-10-19(15)16(22)13-5-2-3-6-14(13)20-9-4-8-18-20/h2-6,8-9,12,15,21H,7,10-11H2,1H3/t12-,15+/m0/s1
InChIKeyDWAQJPNABUMLQA-SWLSCSKDSA-N
XLogP1.01
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-hydroxy-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133115252
methyl (2R,4S)-4-hydroxy-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperidine-2-carboxylate
CID 50961369
methyl (2S,4R)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133137955
methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 133127407
methyl (2R,4S)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 50979069
methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate
CID 50974022
(2,4-dimethylpiperazin-1-yl)-(2-pyrazol-1-ylphenyl)methanone
CID 71877253
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 95736225
methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42465640
methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42451472
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 110022944
(1R,2S,5S)-3-(2-pyrazol-1-ylbenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 57489362

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate (CID 50948259) is methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1-n1cccn1.
What is the InChIKey of methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate?
The InChIKey is DWAQJPNABUMLQA-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-17(23)15-11-12(21)7-10-19(15)16(22)13-5-2-3-6-14(13)20-9-4-8-18-20/h2-6,8-9,12,15,21H,7,10-11H2,1H3/t12-,15+/m0/s1.
What are the key properties of methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate?
methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 50948259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).