tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate

C10H14BrF2NO3 — CID 59826883

IUPACtert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CBr)C(F)(F)C1=O
InChIInChI=1S/C10H14BrF2NO3/c1-9(2,3)17-8(16)14-5-6(4-11)10(12,13)7(14)15/h6H,4-5H2,1-3H3
InChIKeyCGRVASOYYQEXSF-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate

tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate (PubChem CID 59826883) has the molecular formula C10H14BrF2NO3 and a molecular weight of 314.13 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate
PubChem CID59826883
Molecular FormulaC10H14BrF2NO3
Molecular Weight314.13 g/mol
Exact Mass313.01
IUPAC Nametert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CBr)C(F)(F)C1=O
InChIInChI=1S/C10H14BrF2NO3/c1-9(2,3)17-8(16)14-5-6(4-11)10(12,13)7(14)15/h6H,4-5H2,1-3H3
InChIKeyCGRVASOYYQEXSF-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate (CID 59826883) is tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CBr)C(F)(F)C1=O.
What is the InChIKey of tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate?
The InChIKey is CGRVASOYYQEXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF2NO3/c1-9(2,3)17-8(16)14-5-6(4-11)10(12,13)7(14)15/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate?
tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate has a molecular weight of 314.13 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-3,3-difluoro-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 59826883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).