tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate

C10H17BrFNO2 — CID 46242130

IUPACtert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CBr)C1
InChIInChI=1S/C10H17BrFNO2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-7H2,1-3H3
InChIKeyOUGGBJCLSCFLRW-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate

tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate (PubChem CID 46242130) has the molecular formula C10H17BrFNO2 and a molecular weight of 282.15 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate
PubChem CID46242130
Molecular FormulaC10H17BrFNO2
Molecular Weight282.15 g/mol
Exact Mass281.04
IUPAC Nametert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CBr)C1
InChIInChI=1S/C10H17BrFNO2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-7H2,1-3H3
InChIKeyOUGGBJCLSCFLRW-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate (CID 46242130) is tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CBr)C1.
What is the InChIKey of tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is OUGGBJCLSCFLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrFNO2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 282.15 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 46242130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).