benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate

C21H21NO3 — CID 139253604

IUPACbenzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate
SMILESCC1=CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)C1
InChIInChI=1S/C21H21NO3/c1-16-12-20(23)19(13-17-8-4-2-5-9-17)22(14-16)21(24)25-15-18-10-6-3-7-11-18/h2-11,14,19H,12-13,15H2,1H3/t19-/m0/s1
InChIKeyISIUNPDYZYBYCW-IBGZPJMESA-N
MW335.40 g/mol
LogP4.11
Rot. Bonds4

About benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate

benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate (PubChem CID 139253604) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate
PubChem CID139253604
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namebenzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate
SMILESCC1=CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)C1
InChIInChI=1S/C21H21NO3/c1-16-12-20(23)19(13-17-8-4-2-5-9-17)22(14-16)21(24)25-15-18-10-6-3-7-11-18/h2-11,14,19H,12-13,15H2,1H3/t19-/m0/s1
InChIKeyISIUNPDYZYBYCW-IBGZPJMESA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate (CID 139253604) is benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate is CC1=CN(C(=O)OCc2ccccc2)[C@@H](Cc2ccccc2)C(=O)C1.
What is the InChIKey of benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate?
The InChIKey is ISIUNPDYZYBYCW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO3/c1-16-12-20(23)19(13-17-8-4-2-5-9-17)22(14-16)21(24)25-15-18-10-6-3-7-11-18/h2-11,14,19H,12-13,15H2,1H3/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate?
benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-benzyl-5-methyl-3-oxo-2,4-dihydropyridine-1-carboxylate is sourced from PubChem (CID 139253604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).