tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate

C22H24N2O3 — CID 139757413

IUPACtert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)27-21(26)24-15-14-23(16-17-10-6-4-7-11-17)20(25)19(24)18-12-8-5-9-13-18/h4-15,19H,16H2,1-3H3/t19-/m0/s1
InChIKeyFXUZTWQDEKPYBS-IBGZPJMESA-N
MW364.44 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate

tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate (PubChem CID 139757413) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate
PubChem CID139757413
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Nametert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)27-21(26)24-15-14-23(16-17-10-6-4-7-11-17)20(25)19(24)18-12-8-5-9-13-18/h4-15,19H,16H2,1-3H3/t19-/m0/s1
InChIKeyFXUZTWQDEKPYBS-IBGZPJMESA-N
XLogP4.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11659287
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CID 190901
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
1-Cycloheptyl-3-(4-fluorophenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 3292138
4-Cyclohexyl-1-cyclopentyl-3-(4-methylphenyl)piperazine-2,5-dione
CID 5195087
3-Phenyl-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1H-pyridin-2-one
CID 44269902
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methyl-2-[(2-phenylacetyl)amino]pentanamide
CID 44300582
methyl N-[(1S)-2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 44389992
methyl N-[(1S)-2-[methyl-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 44577285
tert-butyl N-[(1S)-1-[[(1S)-1-benzyl-2-oxo-2-[[(1S)-1-[[(1S)-1-phenylethyl]carbamoyl]butyl]amino]ethyl]carbamoyl]-2-methyl-propyl]carbamate
CID 511073
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7033529
Cyclobis(N-methylphenylalanine)
CID 6454124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate (CID 139757413) is tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate is CC(C)(C)OC(=O)N1C=CN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate?
The InChIKey is FXUZTWQDEKPYBS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2,3)27-21(26)24-15-14-23(16-17-10-6-4-7-11-17)20(25)19(24)18-12-8-5-9-13-18/h4-15,19H,16H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate?
tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 139757413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).