tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate

C21H28BrN3O4 — CID 137471157

IUPACtert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19/h10-12,15,19H,4-9,13H2,1-3H3/t15-,19?/m0/s1
InChIKeyZZFNVSDDUWUKRI-FUKCDUGKSA-N
MW466.38 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 137471157) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID137471157
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Nametert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19/h10-12,15,19H,4-9,13H2,1-3H3/t15-,19?/m0/s1
InChIKeyZZFNVSDDUWUKRI-FUKCDUGKSA-N
XLogP4.89
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate (CID 137471157) is tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is ZZFNVSDDUWUKRI-FUKCDUGKSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)24-8-7-15(13-24)28-18-11-14(22)10-17-16(18)12-23-25(17)19-6-4-5-9-27-19/h10-12,15,19H,4-9,13H2,1-3H3/t15-,19?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 137471157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).