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

C20H21NO3Se — CID 56927649

IUPACmethyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)[C@H](O)[C@@H]([Se]c2ccccc2)C1
InChIInChI=1S/C20H21NO3Se/c1-24-20(23)16-12-18(25-17-10-6-3-7-11-17)19(22)21(14-16)13-15-8-4-2-5-9-15/h2-11,14,18-19,22H,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyCLYOQFDNNNMHFM-RBUKOAKNSA-N
MW402.35 g/mol
LogP2.09
Rot. Bonds5

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

methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 56927649) has the molecular formula C20H21NO3Se and a molecular weight of 402.35 g/mol. Its IUPAC name is methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID56927649
Molecular FormulaC20H21NO3Se
Molecular Weight402.35 g/mol
Exact Mass403.07
IUPAC Namemethyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)[C@H](O)[C@@H]([Se]c2ccccc2)C1
InChIInChI=1S/C20H21NO3Se/c1-24-20(23)16-12-18(25-17-10-6-3-7-11-17)19(22)21(14-16)13-15-8-4-2-5-9-15/h2-11,14,18-19,22H,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyCLYOQFDNNNMHFM-RBUKOAKNSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate (CID 56927649) is methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CN(Cc2ccccc2)[C@H](O)[C@@H]([Se]c2ccccc2)C1.
What is the InChIKey of methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is CLYOQFDNNNMHFM-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21NO3Se/c1-24-20(23)16-12-18(25-17-10-6-3-7-11-17)19(22)21(14-16)13-15-8-4-2-5-9-15/h2-11,14,18-19,22H,12-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 402.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 56927649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).