tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate

C15H19BrFNO2 — CID 53419919

IUPACtert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(F)cc1Br
InChIInChI=1S/C15H19BrFNO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-7-6-10(17)9-12(11)16/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyRATCFIVMOGOCAU-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 53419919) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID53419919
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Nametert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(F)cc1Br
InChIInChI=1S/C15H19BrFNO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-7-6-10(17)9-12(11)16/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyRATCFIVMOGOCAU-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63789726
Tert-butyl 2-(4-bromophenyl)-4-oxopyrrolidine-1-carboxylate
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tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
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CID 154877047
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate (CID 53419919) is tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(F)cc1Br.
What is the InChIKey of tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is RATCFIVMOGOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-7-6-10(17)9-12(11)16/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53419919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).