tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate

C17H25BrFN3O2 — CID 178043054

IUPACtert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(Br)c3c2CCCC3)[C@@H](F)C1
InChIInChI=1S/C17H25BrFN3O2/c1-17(2,3)24-16(23)21-9-8-14(12(19)10-21)22-13-7-5-4-6-11(13)15(18)20-22/h12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyJTLXFRIHKBPDES-GXTWGEPZSA-N
MW402.31 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 178043054) has the molecular formula C17H25BrFN3O2 and a molecular weight of 402.31 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID178043054
Molecular FormulaC17H25BrFN3O2
Molecular Weight402.31 g/mol
Exact Mass401.11
IUPAC Nametert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(Br)c3c2CCCC3)[C@@H](F)C1
InChIInChI=1S/C17H25BrFN3O2/c1-17(2,3)24-16(23)21-9-8-14(12(19)10-21)22-13-7-5-4-6-11(13)15(18)20-22/h12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyJTLXFRIHKBPDES-GXTWGEPZSA-N
XLogP4.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(5-acetyl-3-bromo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 121376962
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 178043156
tert-butyl (3S)-4-(5-bromothieno[2,3-c]pyrazol-2-yl)-3-fluoropiperidine-1-carboxylate
CID 166922788
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R,4S)-4-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178073985
tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373276
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
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 (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R,4S)-3-fluoro-4-(trideuteriomethoxy)piperidine-1-carboxylate
CID 165390537
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate (CID 178043054) is tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(Br)c3c2CCCC3)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is JTLXFRIHKBPDES-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H25BrFN3O2/c1-17(2,3)24-16(23)21-9-8-14(12(19)10-21)22-13-7-5-4-6-11(13)15(18)20-22/h12,14H,4-10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 402.31 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178043054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).