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

C23H34N2O3 — CID 10572235

IUPACtert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCCCC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O3/c1-8-9-15-23(7)20(26)25(21(27)28-22(4,5)6)19(16(2)3)18(24-23)17-13-11-10-12-14-17/h10-14,16,19H,8-9,15H2,1-7H3/t19-,23+/m1/s1
InChIKeyHNWHECRVJGLHJZ-XXBNENTESA-N
MW386.54 g/mol
LogP5.23
Rot. Bonds5

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

tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 10572235) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
PubChem CID10572235
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCCCC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H34N2O3/c1-8-9-15-23(7)20(26)25(21(27)28-22(4,5)6)19(16(2)3)18(24-23)17-13-11-10-12-14-17/h10-14,16,19H,8-9,15H2,1-7H3/t19-,23+/m1/s1
InChIKeyHNWHECRVJGLHJZ-XXBNENTESA-N
XLogP5.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 10572235) is tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is CCCC[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-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The InChIKey is HNWHECRVJGLHJZ-XXBNENTESA-N. The full InChI is InChI=1S/C23H34N2O3/c1-8-9-15-23(7)20(26)25(21(27)28-22(4,5)6)19(16(2)3)18(24-23)17-13-11-10-12-14-17/h10-14,16,19H,8-9,15H2,1-7H3/t19-,23+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
tert-butyl (2R,5S)-5-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 5.23, 5 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-butyl-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 10572235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).