[(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H34FN3O4 — CID 11576434

IUPAC[(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)O[C@H]3CCOC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H34FN3O4/c1-17(31)29-16-26(23-12-18(27)2-5-24(23)29)7-9-28(10-8-26)21-13-19-3-4-20(14-21)30(19)25(32)34-22-6-11-33-15-22/h2,5,12,19-22H,3-4,6-11,13-16H2,1H3/t19?,20?,21?,22-/m0/s1
InChIKeyBTKUHCSYXLQLJM-YTZNMQJJSA-N
MW471.57 g/mol
LogP3.45
Rot. Bonds2

About [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

[(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11576434) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11576434
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name[(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)O[C@H]3CCOC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H34FN3O4/c1-17(31)29-16-26(23-12-18(27)2-5-24(23)29)7-9-28(10-8-26)21-13-19-3-4-20(14-21)30(19)25(32)34-22-6-11-33-15-22/h2,5,12,19-22H,3-4,6-11,13-16H2,1H3/t19?,20?,21?,22-/m0/s1
InChIKeyBTKUHCSYXLQLJM-YTZNMQJJSA-N
XLogP3.45
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11576434) is [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)O[C@H]3CCOC3)CC2)c2cc(F)ccc21.
What is the InChIKey of [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BTKUHCSYXLQLJM-YTZNMQJJSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-17(31)29-16-26(23-12-18(27)2-5-24(23)29)7-9-28(10-8-26)21-13-19-3-4-20(14-21)30(19)25(32)34-22-6-11-33-15-22/h2,5,12,19-22H,3-4,6-11,13-16H2,1H3/t19?,20?,21?,22-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
[(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11576434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).