methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate

C22H23NO3 — CID 133126151

IUPACmethyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C22H23NO3/c1-26-22(25)21-15-20(24)13-14-23(21)16-19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,20-21,24H,13-16H2,1H3/t20-,21+/m1/s1
InChIKeyYKEDYXNHOZCCMK-RTWAWAEBSA-N
MW349.43 g/mol
LogP2.58
Rot. Bonds3

About methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate (PubChem CID 133126151) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate
PubChem CID133126151
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C22H23NO3/c1-26-22(25)21-15-20(24)13-14-23(21)16-19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,20-21,24H,13-16H2,1H3/t20-,21+/m1/s1
InChIKeyYKEDYXNHOZCCMK-RTWAWAEBSA-N
XLogP2.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate (CID 133126151) is methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1Cc1ccccc1C#Cc1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate?
The InChIKey is YKEDYXNHOZCCMK-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-22(25)21-15-20(24)13-14-23(21)16-19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,20-21,24H,13-16H2,1H3/t20-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 133126151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).