3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one

C13H20BrN3O — CID 80667305

IUPAC3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCCC2CBr)c1=O
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-8-6-15-11(12(17)18)16-7-4-5-10(16)9-14/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyIVGJRNBQBBDDDS-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.36
Rot. Bonds2

About 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one

3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one (PubChem CID 80667305) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one
PubChem CID80667305
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCCC2CBr)c1=O
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-8-6-15-11(12(17)18)16-7-4-5-10(16)9-14/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyIVGJRNBQBBDDDS-UHFFFAOYSA-N
XLogP2.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[2-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]pyrazin-2-one
CID 62928711
1-tert-butyl-3-[2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]pyrazin-2-one
CID 62929060
1-tert-butyl-3-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazin-2-one
CID 62929202
3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one
CID 80669820
3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
CID 116638803
3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 80676138
1-(4-tert-butyl-3-oxopyrazin-2-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070229
3-[2-(1-aminoethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one
CID 63255696
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 138002181
3-[2-(3-bromopropyl)pyrrolidin-1-yl]-1-ethylpyrazin-2-one
CID 80680246
3-[2-(2-bromoethyl)piperidin-1-yl]-1-ethylpyrazin-2-one
CID 80670295
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one (CID 80667305) is 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(N2CCCC2CBr)c1=O.
What is the InChIKey of 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one?
The InChIKey is IVGJRNBQBBDDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-13(2,3)17-8-6-15-11(12(17)18)16-7-4-5-10(16)9-14/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one?
3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one has a molecular weight of 314.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)pyrrolidin-1-yl]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 80667305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).