tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate

C24H27F2N3O3 — CID 68528352

IUPACtert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2nn(-c3ccccc3F)c3ccc(F)cc23)C1
InChIInChI=1S/C24H27F2N3O3/c1-24(2,3)32-23(30)28-12-6-7-16(14-28)15-31-22-18-13-17(25)10-11-20(18)29(27-22)21-9-5-4-8-19(21)26/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyCOBLZNDGWJLMIJ-INIZCTEOSA-N
MW443.49 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 68528352) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID68528352
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Nametert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2nn(-c3ccccc3F)c3ccc(F)cc23)C1
InChIInChI=1S/C24H27F2N3O3/c1-24(2,3)32-23(30)28-12-6-7-16(14-28)15-31-22-18-13-17(25)10-11-20(18)29(27-22)21-9-5-4-8-19(21)26/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyCOBLZNDGWJLMIJ-INIZCTEOSA-N
XLogP5.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate (CID 68528352) is tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](COc2nn(-c3ccccc3F)c3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is COBLZNDGWJLMIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-24(2,3)32-23(30)28-12-6-7-16(14-28)15-31-22-18-13-17(25)10-11-20(18)29(27-22)21-9-5-4-8-19(21)26/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 443.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68528352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).