tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate

C15H23N3O2 — CID 58755191

IUPACtert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate
SMILESCC(C)CC(/N=C/c1cnccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-11(2)8-13(14(19)20-15(3,4)5)18-10-12-9-16-6-7-17-12/h6-7,9-11,13H,8H2,1-5H3/b18-10+
InChIKeyBLGYYICWTKRXFS-VCHYOVAHSA-N
MW277.37 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate

tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate (PubChem CID 58755191) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate
PubChem CID58755191
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate
SMILESCC(C)CC(/N=C/c1cnccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-11(2)8-13(14(19)20-15(3,4)5)18-10-12-9-16-6-7-17-12/h6-7,9-11,13H,8H2,1-5H3/b18-10+
InChIKeyBLGYYICWTKRXFS-VCHYOVAHSA-N
XLogP2.65
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate (CID 58755191) is tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate is CC(C)CC(/N=C/c1cnccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate?
The InChIKey is BLGYYICWTKRXFS-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(2)8-13(14(19)20-15(3,4)5)18-10-12-9-16-6-7-17-12/h6-7,9-11,13H,8H2,1-5H3/b18-10+.
What are the key properties of tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate?
tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate has a molecular weight of 277.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(pyrazin-2-ylmethylideneamino)pentanoate is sourced from PubChem (CID 58755191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).