tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

C17H19BrF2N2O2 — CID 159579340

IUPACtert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C17H19BrF2N2O2/c1-16(2,3)24-15(23)22-9-17(19,20)8-14(22)13-7-10-6-11(18)4-5-12(10)21-13/h4-6,14H,7-9H2,1-3H3/t14-/m0/s1
InChIKeyZCBNYTUAMLLSCP-AWEZNQCLSA-N
MW401.25 g/mol
LogP4.72
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 159579340) has the molecular formula C17H19BrF2N2O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID159579340
Molecular FormulaC17H19BrF2N2O2
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Nametert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C17H19BrF2N2O2/c1-16(2,3)24-15(23)22-9-17(19,20)8-14(22)13-7-10-6-11(18)4-5-12(10)21-13/h4-6,14H,7-9H2,1-3H3/t14-/m0/s1
InChIKeyZCBNYTUAMLLSCP-AWEZNQCLSA-N
XLogP4.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
CID 58433070
tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 157256602
tert-butyl 5-bromo-2-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxylate
CID 165922259
tert-Butyl 4-(4-bromo-2-((3,3-difluoropyrrolidin-1-yl)methyl)phenyl)-2-methylpiperazine-1-carboxylate
CID 171661953
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58032049
tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58226651
tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate
CID 58316335
tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate
CID 58384646
tert-butyl 2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58403878
tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
CID 59533555
Tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
CID 59615850
Tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate
CID 66831230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (CID 159579340) is tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=Nc2ccc(Br)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is ZCBNYTUAMLLSCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19BrF2N2O2/c1-16(2,3)24-15(23)22-9-17(19,20)8-14(22)13-7-10-6-11(18)4-5-12(10)21-13/h4-6,14H,7-9H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 401.25 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 159579340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).