tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

C23H34N2O3 — CID 10500379

IUPACtert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCC(C)C[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O3/c1-15(2)14-23(8)20(26)25(21(27)28-22(5,6)7)19(16(3)4)18(24-23)17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3/t19-,23+/m1/s1
InChIKeyPRIQVRBREOKTBQ-XXBNENTESA-N
MW386.54 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 10500379) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
PubChem CID10500379
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCC(C)C[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O3/c1-15(2)14-23(8)20(26)25(21(27)28-22(5,6)7)19(16(3)4)18(24-23)17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3/t19-,23+/m1/s1
InChIKeyPRIQVRBREOKTBQ-XXBNENTESA-N
XLogP5.08
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 10500379) is tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is CC(C)C[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The InChIKey is PRIQVRBREOKTBQ-XXBNENTESA-N. The full InChI is InChI=1S/C23H34N2O3/c1-15(2)14-23(8)20(26)25(21(27)28-22(5,6)7)19(16(3)4)18(24-23)17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3/t19-,23+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 10500379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).