tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate

C23H34N2O3 — CID 101112857

IUPACtert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
SMILESCC(C)[C@H]1C(c2ccccc2)=NC(CC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O3/c1-15(2)19-18(16-12-10-9-11-13-16)24-17(14-22(3,4)5)20(26)25(19)21(27)28-23(6,7)8/h9-13,15,17,19H,14H2,1-8H3/t17?,19-/m0/s1
InChIKeyVVWJGUWLVSCVJY-NNBQYGFHSA-N
MW386.54 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate

tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate (PubChem CID 101112857) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
PubChem CID101112857
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
SMILESCC(C)[C@H]1C(c2ccccc2)=NC(CC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O3/c1-15(2)19-18(16-12-10-9-11-13-16)24-17(14-22(3,4)5)20(26)25(19)21(27)28-23(6,7)8/h9-13,15,17,19H,14H2,1-8H3/t17?,19-/m0/s1
InChIKeyVVWJGUWLVSCVJY-NNBQYGFHSA-N
XLogP5.08
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
CID 102241004
tert-butyl (2S)-5-methylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 11472924
tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 101025937
tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 10949759
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
CID 67658000
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate (CID 101112857) is tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate is CC(C)[C@H]1C(c2ccccc2)=NC(CC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
The InChIKey is VVWJGUWLVSCVJY-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-15(2)19-18(16-12-10-9-11-13-16)24-17(14-22(3,4)5)20(26)25(19)21(27)28-23(6,7)8/h9-13,15,17,19H,14H2,1-8H3/t17?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate?
tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate is sourced from PubChem (CID 101112857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).