methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate

C21H21NO2 — CID 46180009

IUPACmethyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN([C@@H](C)c2ccccc2)C(c2ccccc2)C=C1
InChIInChI=1S/C21H21NO2/c1-16(17-9-5-3-6-10-17)22-15-19(21(23)24-2)13-14-20(22)18-11-7-4-8-12-18/h3-16,20H,1-2H3/t16-,20?/m0/s1
InChIKeyBFWJXSVPBIEGOE-DJZRFWRSSA-N
MW319.40 g/mol
LogP4.42
Rot. Bonds4

About methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate

methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate (PubChem CID 46180009) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate
PubChem CID46180009
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN([C@@H](C)c2ccccc2)C(c2ccccc2)C=C1
InChIInChI=1S/C21H21NO2/c1-16(17-9-5-3-6-10-17)22-15-19(21(23)24-2)13-14-20(22)18-11-7-4-8-12-18/h3-16,20H,1-2H3/t16-,20?/m0/s1
InChIKeyBFWJXSVPBIEGOE-DJZRFWRSSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate (CID 46180009) is methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate is COC(=O)C1=CN([C@@H](C)c2ccccc2)C(c2ccccc2)C=C1.
What is the InChIKey of methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate?
The InChIKey is BFWJXSVPBIEGOE-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H21NO2/c1-16(17-9-5-3-6-10-17)22-15-19(21(23)24-2)13-14-20(22)18-11-7-4-8-12-18/h3-16,20H,1-2H3/t16-,20?/m0/s1.
What are the key properties of methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate?
methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate is sourced from PubChem (CID 46180009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).