tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate

C11H17BrF3NO3 — CID 114773878

IUPACtert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Br)C(OCC(F)(F)F)C1
InChIInChI=1S/C11H17BrF3NO3/c1-10(2,3)19-9(17)16-4-7(12)8(5-16)18-6-11(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyRASVQTJTXORRGC-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate

tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 114773878) has the molecular formula C11H17BrF3NO3 and a molecular weight of 348.16 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID114773878
Molecular FormulaC11H17BrF3NO3
Molecular Weight348.16 g/mol
Exact Mass347.03
IUPAC Nametert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Br)C(OCC(F)(F)F)C1
InChIInChI=1S/C11H17BrF3NO3/c1-10(2,3)19-9(17)16-4-7(12)8(5-16)18-6-11(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyRASVQTJTXORRGC-UHFFFAOYSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
CID 114773115
tert-butyl (3R)-3-bromo-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 156519596
tert-butyl 3-bromo-4-(4,4-dimethylpentoxy)pyrrolidine-1-carboxylate
CID 165486355
tert-butyl 3-bromo-4-[2-(2-methylpropoxy)ethoxy]pyrrolidine-1-carboxylate
CID 106449102
tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 178126879
tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
CID 159184301
tert-butyl 3-bromo-4-cyclohexyloxypyrrolidine-1-carboxylate
CID 114772442
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
CID 155675607
tert-butyl (3S)-3-hydroxy-4-(2-hydroxyethoxy)pyrrolidine-1-carboxylate
CID 57000258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (CID 114773878) is tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Br)C(OCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is RASVQTJTXORRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3NO3/c1-10(2,3)19-9(17)16-4-7(12)8(5-16)18-6-11(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 348.16 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 114773878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).