methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

C21H21NO2 — CID 139044188

IUPACmethyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-16-20(21(23)24-2)19(18-11-7-4-8-12-18)13-14-22(16)15-17-9-5-3-6-10-17/h3-14,19H,15H2,1-2H3/t19-/m0/s1
InChIKeyUYMZKWMZAUYATK-IBGZPJMESA-N
MW319.40 g/mol
LogP4.25
Rot. Bonds4

About methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 139044188) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID139044188
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C=C[C@H]1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-16-20(21(23)24-2)19(18-11-7-4-8-12-18)13-14-22(16)15-17-9-5-3-6-10-17/h3-14,19H,15H2,1-2H3/t19-/m0/s1
InChIKeyUYMZKWMZAUYATK-IBGZPJMESA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (CID 139044188) is methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C=C[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is UYMZKWMZAUYATK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO2/c1-16-20(21(23)24-2)19(18-11-7-4-8-12-18)13-14-22(16)15-17-9-5-3-6-10-17/h3-14,19H,15H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 139044188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).