tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate

C16H19BrFN3O2 — CID 178043156

IUPACtert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](n2nc(Br)c3ccccc32)C1
InChIInChI=1S/C16H19BrFN3O2/c1-16(2,3)23-15(22)20-8-11(18)13(9-20)21-12-7-5-4-6-10(12)14(17)19-21/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyGPJSDVYFJZZJRR-DGCLKSJQSA-N
MW384.25 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 178043156) has the molecular formula C16H19BrFN3O2 and a molecular weight of 384.25 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID178043156
Molecular FormulaC16H19BrFN3O2
Molecular Weight384.25 g/mol
Exact Mass383.06
IUPAC Nametert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)[C@H](n2nc(Br)c3ccccc32)C1
InChIInChI=1S/C16H19BrFN3O2/c1-16(2,3)23-15(22)20-8-11(18)13(9-20)21-12-7-5-4-6-10(12)14(17)19-21/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m1/s1
InChIKeyGPJSDVYFJZZJRR-DGCLKSJQSA-N
XLogP3.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate
CID 178043187
tert-butyl (4R)-3-(3-amino-5-tert-butylpyrazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 164560307
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178043054
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 126673511
tert-butyl (3S,4S,5S)-3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 135315584
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
CID 138857595
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
tert-butyl 6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166080554

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate (CID 178043156) is tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@H](n2nc(Br)c3ccccc32)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is GPJSDVYFJZZJRR-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H19BrFN3O2/c1-16(2,3)23-15(22)20-8-11(18)13(9-20)21-12-7-5-4-6-10(12)14(17)19-21/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 384.25 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 178043156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).