9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C31H31NO2 — CID 171966500

IUPAC9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CCc3ccccc3)CC1CCC2
InChIInChI=1S/C31H31NO2/c33-31(34-21-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)32-24-11-8-12-25(32)20-23(19-24)18-17-22-9-2-1-3-10-22/h1-7,9-10,13-16,19,24-25,30H,8,11-12,17-18,20-21H2
InChIKeyNPLOOERQEYAZLL-UHFFFAOYSA-N
MW449.59 g/mol
LogP7.12
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966500) has the molecular formula C31H31NO2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171966500
Molecular FormulaC31H31NO2
Molecular Weight449.59 g/mol
Exact Mass449.24
IUPAC Name9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CCc3ccccc3)CC1CCC2
InChIInChI=1S/C31H31NO2/c33-31(34-21-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)32-24-11-8-12-25(32)20-23(19-24)18-17-22-9-2-1-3-10-22/h1-7,9-10,13-16,19,24-25,30H,8,11-12,17-18,20-21H2
InChIKeyNPLOOERQEYAZLL-UHFFFAOYSA-N
XLogP7.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965200
9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966953
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965575
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966228
9H-fluoren-9-ylmethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965459
9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967385
9H-fluoren-9-ylmethyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967711
9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966786
9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966484
9H-fluoren-9-ylmethyl 3-(4-phenylmethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965179
9H-fluoren-9-ylmethyl 3-(cyanomethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968678

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966500) is 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CCc3ccccc3)CC1CCC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is NPLOOERQEYAZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO2/c33-31(34-21-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)32-24-11-8-12-25(32)20-23(19-24)18-17-22-9-2-1-3-10-22/h1-7,9-10,13-16,19,24-25,30H,8,11-12,17-18,20-21H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).