methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate

C18H21N3O4 — CID 133127407

IUPACmethyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1C(=O)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H21N3O4/c1-25-18(24)16-11-15(22)6-9-21(16)17(23)14-5-2-4-13(10-14)12-20-8-3-7-19-20/h2-5,7-8,10,15-16,22H,6,9,11-12H2,1H3/t15-,16+/m1/s1
InChIKeyPDGZAHWUELAVNY-CVEARBPZSA-N
MW343.38 g/mol
LogP1.07
Rot. Bonds4

About methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate (PubChem CID 133127407) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
PubChem CID133127407
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1C(=O)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H21N3O4/c1-25-18(24)16-11-15(22)6-9-21(16)17(23)14-5-2-4-13(10-14)12-20-8-3-7-19-20/h2-5,7-8,10,15-16,22H,6,9,11-12H2,1H3/t15-,16+/m1/s1
InChIKeyPDGZAHWUELAVNY-CVEARBPZSA-N
XLogP1.07
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,4S)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate
CID 50979069
methyl (2S,4R)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133137955
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97434812
methyl 1-(3-propylbenzoyl)azetidine-2-carboxylate
CID 68685528
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone
CID 95128394
[3-(pyrazol-1-ylmethyl)phenyl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97123851
methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate
CID 50948259
[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97142527
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
methyl (2S,4R)-4-hydroxy-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133115252

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate (CID 133127407) is methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1C(=O)c1cccc(Cn2cccn2)c1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate?
The InChIKey is PDGZAHWUELAVNY-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-25-18(24)16-11-15(22)6-9-21(16)17(23)14-5-2-4-13(10-14)12-20-8-3-7-19-20/h2-5,7-8,10,15-16,22H,6,9,11-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 133127407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).