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

C25H34FN3O4 — CID 11568804

IUPAC2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccc(F)cc13)C2
InChIInChI=1S/C25H34FN3O4/c1-17(30)28-16-25(22-13-18(26)3-6-23(22)28)7-9-27(10-8-25)21-14-19-4-5-20(15-21)29(19)24(31)33-12-11-32-2/h3,6,13,19-21H,4-5,7-12,14-16H2,1-2H3
InChIKeyDEHLAPSOPMWZKH-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.30
Rot. Bonds4

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

2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11568804) has the molecular formula C25H34FN3O4 and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11568804
Molecular FormulaC25H34FN3O4
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccc(F)cc13)C2
InChIInChI=1S/C25H34FN3O4/c1-17(30)28-16-25(22-13-18(26)3-6-23(22)28)7-9-27(10-8-25)21-14-19-4-5-20(15-21)29(19)24(31)33-12-11-32-2/h3,6,13,19-21H,4-5,7-12,14-16H2,1-2H3
InChIKeyDEHLAPSOPMWZKH-UHFFFAOYSA-N
XLogP3.30
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11568804) is 2-methoxyethyl 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 2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccc(F)cc13)C2.
What is the InChIKey of 2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DEHLAPSOPMWZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4/c1-17(30)28-16-25(22-13-18(26)3-6-23(22)28)7-9-27(10-8-25)21-14-19-4-5-20(15-21)29(19)24(31)33-12-11-32-2/h3,6,13,19-21H,4-5,7-12,14-16H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl 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 459.56 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 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 11568804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).