tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate

C13H19BrN4O3 — CID 167351130

IUPACtert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(Br)[nH]c2=O)C1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-5-4-8(7-18)16-10-11(19)17-9(14)6-15-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)(H,17,19)
InChIKeyQVROAXVSNJLHEC-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 167351130) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
PubChem CID167351130
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Nametert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(Br)[nH]c2=O)C1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-5-4-8(7-18)16-10-11(19)17-9(14)6-15-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)(H,17,19)
InChIKeyQVROAXVSNJLHEC-UHFFFAOYSA-N
XLogP1.95
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate (CID 167351130) is tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(Br)[nH]c2=O)C1.
What is the InChIKey of tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is QVROAXVSNJLHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-5-4-8(7-18)16-10-11(19)17-9(14)6-15-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)(H,17,19).
What are the key properties of tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167351130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).