3-bromo-1-tert-butylpyrrolidin-2-one

C8H14BrNO — CID 63787867

IUPAC3-bromo-1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCC(Br)C1=O
InChIInChI=1S/C8H14BrNO/c1-8(2,3)10-5-4-6(9)7(10)11/h6H,4-5H2,1-3H3
InChIKeySIGBSXRCJMDTJW-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.78
Rot. Bonds

About 3-bromo-1-tert-butylpyrrolidin-2-one

3-bromo-1-tert-butylpyrrolidin-2-one (PubChem CID 63787867) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 3-bromo-1-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-tert-butylpyrrolidin-2-one
PubChem CID63787867
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name3-bromo-1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CCC(Br)C1=O
InChIInChI=1S/C8H14BrNO/c1-8(2,3)10-5-4-6(9)7(10)11/h6H,4-5H2,1-3H3
InChIKeySIGBSXRCJMDTJW-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-tert-butylpyrrolidin-2-one?
The IUPAC name of 3-bromo-1-tert-butylpyrrolidin-2-one (CID 63787867) is 3-bromo-1-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-tert-butylpyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-tert-butylpyrrolidin-2-one is CC(C)(C)N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-tert-butylpyrrolidin-2-one?
The InChIKey is SIGBSXRCJMDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-8(2,3)10-5-4-6(9)7(10)11/h6H,4-5H2,1-3H3.
What are the key properties of 3-bromo-1-tert-butylpyrrolidin-2-one?
3-bromo-1-tert-butylpyrrolidin-2-one has a molecular weight of 220.11 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 63787867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).