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

C31H28N2O2 — CID 171966228

IUPAC9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESN#Cc1cccc(CC2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H28N2O2/c32-19-22-8-5-7-21(15-22)16-23-17-24-9-6-10-25(18-23)33(24)31(34)35-20-30-28-13-3-1-11-26(28)27-12-2-4-14-29(27)30/h1-5,7-8,11-15,17,24-25,30H,6,9-10,16,18,20H2
InChIKeySFOBYSLDQAFIGC-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.60
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966228) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171966228
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESN#Cc1cccc(CC2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H28N2O2/c32-19-22-8-5-7-21(15-22)16-23-17-24-9-6-10-25(18-23)33(24)31(34)35-20-30-28-13-3-1-11-26(28)27-12-2-4-14-29(27)30/h1-5,7-8,11-15,17,24-25,30H,6,9-10,16,18,20H2
InChIKeySFOBYSLDQAFIGC-UHFFFAOYSA-N
XLogP6.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966500
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-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960630
9H-fluoren-9-ylmethyl 3-(cyanomethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968678
9H-fluoren-9-ylmethyl 3-[2-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965134
9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965383
9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965251
9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965145

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966228) is 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is N#Cc1cccc(CC2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is SFOBYSLDQAFIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c32-19-22-8-5-7-21(15-22)16-23-17-24-9-6-10-25(18-23)33(24)31(34)35-20-30-28-13-3-1-11-26(28)27-12-2-4-14-29(27)30/h1-5,7-8,11-15,17,24-25,30H,6,9-10,16,18,20H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).