methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate

C14H17NO3Se — CID 56927623

IUPACmethyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@H](O)[C@@H]([Se]c2ccccc2)C1
InChIInChI=1S/C14H17NO3Se/c1-15-9-10(14(17)18-2)8-12(13(15)16)19-11-6-4-3-5-7-11/h3-7,9,12-13,16H,8H2,1-2H3/t12-,13+/m0/s1
InChIKeyPVEFLVFWIMLZGF-QWHCGFSZSA-N
MW326.25 g/mol
LogP0.52
Rot. Bonds3

About methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate

methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 56927623) has the molecular formula C14H17NO3Se and a molecular weight of 326.25 g/mol. Its IUPAC name is methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID56927623
Molecular FormulaC14H17NO3Se
Molecular Weight326.25 g/mol
Exact Mass327.04
IUPAC Namemethyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@H](O)[C@@H]([Se]c2ccccc2)C1
InChIInChI=1S/C14H17NO3Se/c1-15-9-10(14(17)18-2)8-12(13(15)16)19-11-6-4-3-5-7-11/h3-7,9,12-13,16H,8H2,1-2H3/t12-,13+/m0/s1
InChIKeyPVEFLVFWIMLZGF-QWHCGFSZSA-N
XLogP0.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2-methoxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927624
methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927649
methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927653
methyl (3R,4S)-4-phenyl-3-phenylselanyl-3,4-dihydro-2H-chromene-6-carboxylate
CID 132850687
methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate
CID 100954210
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 10708384
methyl 2-(1H-indol-3-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 134933961
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 10645986
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate (CID 56927623) is methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CN(C)[C@H](O)[C@@H]([Se]c2ccccc2)C1.
What is the InChIKey of methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is PVEFLVFWIMLZGF-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17NO3Se/c1-15-9-10(14(17)18-2)8-12(13(15)16)19-11-6-4-3-5-7-11/h3-7,9,12-13,16H,8H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 326.25 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 56927623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).