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

C22H25NO3Se — CID 56927653

IUPACmethyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCCO[C@@H]1[C@@H]([Se]c2ccccc2)CC(C(=O)OC)=CN1Cc1ccccc1
InChIInChI=1S/C22H25NO3Se/c1-3-26-21-20(27-19-12-8-5-9-13-19)14-18(22(24)25-2)16-23(21)15-17-10-6-4-7-11-17/h4-13,16,20-21H,3,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyHKOXZADCNSSGSI-LEWJYISDSA-N
MW430.41 g/mol
LogP3.13
Rot. Bonds7

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

methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 56927653) has the molecular formula C22H25NO3Se and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID56927653
Molecular FormulaC22H25NO3Se
Molecular Weight430.41 g/mol
Exact Mass431.10
IUPAC Namemethyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCCO[C@@H]1[C@@H]([Se]c2ccccc2)CC(C(=O)OC)=CN1Cc1ccccc1
InChIInChI=1S/C22H25NO3Se/c1-3-26-21-20(27-19-12-8-5-9-13-19)14-18(22(24)25-2)16-23(21)15-17-10-6-4-7-11-17/h4-13,16,20-21H,3,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyHKOXZADCNSSGSI-LEWJYISDSA-N
XLogP3.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3S)-1-benzyl-2-hydroxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927649
methyl (2R,3S)-2-methoxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927624
methyl (2R,3S)-2-hydroxy-1-methyl-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 56927623
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
CID 101371123
dimethyl (1S,6S)-2-benzyl-4-[ethyl(phenyl)carbamoyl]-2-azabicyclo[4.2.0]octa-3,7-diene-7,8-dicarboxylate
CID 22296360
methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
CID 91825963
methyl (1S,5R,6R)-2-benzyl-6-phenyl-8-oxa-2-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
CID 101017502
methyl 4-amino-1-benzyl-2,5-dihydropyrrole-3-carboxylate
CID 67427058
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzyl-2-cyano-3,6-dihydro-2H-pyridine-4-carboxylate
CID 131859938
azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
CID 171364096

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate (CID 56927653) is methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate is CCO[C@@H]1[C@@H]([Se]c2ccccc2)CC(C(=O)OC)=CN1Cc1ccccc1.
What is the InChIKey of methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is HKOXZADCNSSGSI-LEWJYISDSA-N. The full InChI is InChI=1S/C22H25NO3Se/c1-3-26-21-20(27-19-12-8-5-9-13-19)14-18(22(24)25-2)16-23(21)15-17-10-6-4-7-11-17/h4-13,16,20-21H,3,14-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate?
methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 430.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-benzyl-2-ethoxy-3-phenylselanyl-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 56927653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).