tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

C23H32N2O4 — CID 10573079

IUPACtert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCC(C)[C@@H]1C(c2ccccc2)=N[C@@](C)(C/C=C\CO)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O4/c1-16(2)19-18(17-12-8-7-9-13-17)24-23(6,14-10-11-15-26)20(27)25(19)21(28)29-22(3,4)5/h7-13,16,19,26H,14-15H2,1-6H3/b11-10-/t19-,23+/m1/s1
InChIKeyVZOGSBUOCWABQN-XICFVGIFSA-N
MW400.52 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 10573079) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
PubChem CID10573079
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCC(C)[C@@H]1C(c2ccccc2)=N[C@@](C)(C/C=C\CO)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O4/c1-16(2)19-18(17-12-8-7-9-13-17)24-23(6,14-10-11-15-26)20(27)25(19)21(28)29-22(3,4)5/h7-13,16,19,26H,14-15H2,1-6H3/b11-10-/t19-,23+/m1/s1
InChIKeyVZOGSBUOCWABQN-XICFVGIFSA-N
XLogP3.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 10573079) is tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-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-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is CC(C)[C@@H]1C(c2ccccc2)=N[C@@](C)(C/C=C\CO)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The InChIKey is VZOGSBUOCWABQN-XICFVGIFSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-16(2)19-18(17-12-8-7-9-13-17)24-23(6,14-10-11-15-26)20(27)25(19)21(28)29-22(3,4)5/h7-13,16,19,26H,14-15H2,1-6H3/b11-10-/t19-,23+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(Z)-4-hydroxybut-2-enyl]-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 10573079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).