ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen

C27H39F2N3O4 — CID 159309008

About ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen

ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen (PubChem CID 159309008) has the molecular formula C27H39F2N3O4 and a molecular weight of 507.62 g/mol. Its IUPAC name is ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
• PubChem CID: 159309008
• Molecular Formula: C27H39F2N3O4
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.29
• IUPAC Name: ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
• SMILES: CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(F)O[C@@H]1CCOC1)c1ccc(F)cc13)C2.[H][H]
• InChI: InChI=1S/C27H37F2N3O4.H2/c1-2-35-26(33)32-19-4-5-20(32)15-21(14-19)30-10-8-27(9-11-30)17-31(24-6-3-18(28)13-23(24)27)25(29)36-22-7-12-34-16-22;/h3,6,13,19-22,25H,2,4-5,7-12,14-17H2,1H3;1H/t19?,20?,21?,22-,25?;/m1./s1
• InChIKey: LCHIEXDZJGJEPQ-WWMCKRGJSA-N
• XLogP: 4.44
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

The IUPAC name of ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen (CID 159309008) is ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen.

What is the SMILES notation for ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

The canonical SMILES for ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(F)O[C@@H]1CCOC1)c1ccc(F)cc13)C2.[H][H].

What is the InChIKey of ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

The InChIKey is LCHIEXDZJGJEPQ-WWMCKRGJSA-N. The full InChI is InChI=1S/C27H37F2N3O4.H2/c1-2-35-26(33)32-19-4-5-20(32)15-21(14-19)30-10-8-27(9-11-30)17-31(24-6-3-18(28)13-23(24)27)25(29)36-22-7-12-34-16-22;/h3,6,13,19-22,25H,2,4-5,7-12,14-17H2,1H3;1H/t19?,20?,21?,22-,25?;/m1./s1.

What are the key properties of ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen?

ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen has a molecular weight of 507.62 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-fluoro-1-[fluoro-[(3R)-oxolan-3-yl]oxymethyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen is sourced from PubChem (CID 159309008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).