tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate

C18H23BrFN3O2 — CID 178073985

IUPACtert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCc1cn([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)c2ncc(Br)cc12
InChIInChI=1S/C18H23BrFN3O2/c1-11-9-23(16-13(11)7-12(19)8-21-16)15-5-6-22(10-14(15)20)17(24)25-18(2,3)4/h7-9,14-15H,5-6,10H2,1-4H3/t14-,15+/m1/s1
InChIKeyXSYGFAZJMFGOPP-CABCVRRESA-N
MW412.30 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 178073985) has the molecular formula C18H23BrFN3O2 and a molecular weight of 412.30 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID178073985
Molecular FormulaC18H23BrFN3O2
Molecular Weight412.30 g/mol
Exact Mass411.10
IUPAC Nametert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCc1cn([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)c2ncc(Br)cc12
InChIInChI=1S/C18H23BrFN3O2/c1-11-9-23(16-13(11)7-12(19)8-21-16)15-5-6-22(10-14(15)20)17(24)25-18(2,3)4/h7-9,14-15H,5-6,10H2,1-4H3/t14-,15+/m1/s1
InChIKeyXSYGFAZJMFGOPP-CABCVRRESA-N
XLogP4.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 176563472
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate
CID 176562098
tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
CID 166922788
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479
tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
CID 175992095
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 135344348
tert-butyl 2-(5-bromo-3-methyl-2-pyridinyl)morpholine-4-carboxylate
CID 118485004
tert-butyl 4-(5-bromopyrazolo[3,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 167328407
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178043054
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate (CID 178073985) is tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate is Cc1cn([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)c2ncc(Br)cc12.
What is the InChIKey of tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is XSYGFAZJMFGOPP-CABCVRRESA-N. The full InChI is InChI=1S/C18H23BrFN3O2/c1-11-9-23(16-13(11)7-12(19)8-21-16)15-5-6-22(10-14(15)20)17(24)25-18(2,3)4/h7-9,14-15H,5-6,10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 412.30 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178073985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).