9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C29H26FNO2 — CID 171966786

IUPAC9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(F)cc3)CC1CC2
InChIInChI=1S/C29H26FNO2/c30-21-11-9-19(10-12-21)15-20-16-22-13-14-23(17-20)31(22)29(32)33-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-12,16,22-23,28H,13-15,17-18H2
InChIKeyLIDMAKJBQLGEDJ-UHFFFAOYSA-N
MW439.53 g/mol
LogP6.48
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966786) has the molecular formula C29H26FNO2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171966786
Molecular FormulaC29H26FNO2
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(F)cc3)CC1CC2
InChIInChI=1S/C29H26FNO2/c30-21-11-9-19(10-12-21)15-20-16-22-13-14-23(17-20)31(22)29(32)33-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-12,16,22-23,28H,13-15,17-18H2
InChIKeyLIDMAKJBQLGEDJ-UHFFFAOYSA-N
XLogP6.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965939
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-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967385
9H-fluoren-9-ylmethyl 3-(cyanomethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968678
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-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965459
9H-fluoren-9-ylmethyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967711
9H-fluoren-9-ylmethyl 3-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171936342
9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966500
9H-fluoren-9-ylmethyl 7-[(3,4-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965991
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966228

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966786) is 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(F)cc3)CC1CC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is LIDMAKJBQLGEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO2/c30-21-11-9-19(10-12-21)15-20-16-22-13-14-23(17-20)31(22)29(32)33-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-12,16,22-23,28H,13-15,17-18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 6.48, 4 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-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).