tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C25H24BrF2N3O2 — CID 59610218

IUPACtert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C25H24BrF2N3O2/c1-24(2,3)33-23(32)31-10-4-5-21(31)22-29-13-20(30-22)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14/h6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyZIIRQFQDDDKKSC-NRFANRHFSA-N
MW516.39 g/mol
LogP7.03
Rot. Bonds2

About tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610218) has the molecular formula C25H24BrF2N3O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610218
Molecular FormulaC25H24BrF2N3O2
Molecular Weight516.39 g/mol
Exact Mass515.10
IUPAC Nametert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C25H24BrF2N3O2/c1-24(2,3)33-23(32)31-10-4-5-21(31)22-29-13-20(30-22)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14/h6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyZIIRQFQDDDKKSC-NRFANRHFSA-N
XLogP7.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610218) is tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZIIRQFQDDDKKSC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24BrF2N3O2/c1-24(2,3)33-23(32)31-10-4-5-21(31)22-29-13-20(30-22)14-6-8-16-17-9-7-15(26)12-19(17)25(27,28)18(16)11-14/h6-9,11-13,21H,4-5,10H2,1-3H3,(H,29,30)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 516.39 g/mol, XLogP of 7.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).