tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate

C20H22N4O4 — CID 67794560

IUPACtert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CN(c2ccccc2)C(=O)[C@@H]1NC(=O)c1cnccn1
InChIInChI=1S/C20H22N4O4/c1-20(2,3)28-19(27)14-12-24(13-7-5-4-6-8-13)18(26)16(14)23-17(25)15-11-21-9-10-22-15/h4-11,14,16H,12H2,1-3H3,(H,23,25)/t14-,16-/m1/s1
InChIKeyNZKZDIQHAPTAJZ-GDBMZVCRSA-N
MW382.42 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate

tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate (PubChem CID 67794560) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate
PubChem CID67794560
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nametert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CN(c2ccccc2)C(=O)[C@@H]1NC(=O)c1cnccn1
InChIInChI=1S/C20H22N4O4/c1-20(2,3)28-19(27)14-12-24(13-7-5-4-6-8-13)18(26)16(14)23-17(25)15-11-21-9-10-22-15/h4-11,14,16H,12H2,1-3H3,(H,23,25)/t14-,16-/m1/s1
InChIKeyNZKZDIQHAPTAJZ-GDBMZVCRSA-N
XLogP1.58
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate (CID 67794560) is tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CN(c2ccccc2)C(=O)[C@@H]1NC(=O)c1cnccn1.
What is the InChIKey of tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate?
The InChIKey is NZKZDIQHAPTAJZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-20(2,3)28-19(27)14-12-24(13-7-5-4-6-8-13)18(26)16(14)23-17(25)15-11-21-9-10-22-15/h4-11,14,16H,12H2,1-3H3,(H,23,25)/t14-,16-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate?
tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-5-oxo-1-phenyl-4-(pyrazine-2-carbonylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 67794560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).