9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H28BrNO3 — CID 59980780

IUPAC9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H28BrNO3/c1-19(34)20-10-12-21(13-11-20)30(32)22-16-23-14-15-24(17-22)33(23)31(35)36-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-13,23-24,29H,14-18H2,1H3
InChIKeyHRWKWFLDOKJVAC-UHFFFAOYSA-N
MW542.47 g/mol
LogP7.57
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59980780) has the molecular formula C31H28BrNO3 and a molecular weight of 542.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59980780
Molecular FormulaC31H28BrNO3
Molecular Weight542.47 g/mol
Exact Mass541.13
IUPAC Name9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H28BrNO3/c1-19(34)20-10-12-21(13-11-20)30(32)22-16-23-14-15-24(17-22)33(23)31(35)36-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-13,23-24,29H,14-18H2,1H3
InChIKeyHRWKWFLDOKJVAC-UHFFFAOYSA-N
XLogP7.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-methylprop-1-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967733
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937278
9H-fluoren-9-ylmethyl 3-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171936342
9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951617
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278
9H-fluoren-9-ylmethyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967711
(4-acetylphenyl) 9H-fluoren-9-ylmethyl carbonate
CID 89246029
9H-fluoren-9-ylmethyl 3-cycloheptyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964943
9H-fluoren-9-ylmethyl 3-(cyanomethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968678
9H-fluoren-9-ylmethyl 3-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59980780) is 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HRWKWFLDOKJVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrNO3/c1-19(34)20-10-12-21(13-11-20)30(32)22-16-23-14-15-24(17-22)33(23)31(35)36-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-13,23-24,29H,14-18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 542.47 g/mol, XLogP of 7.57, 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-[(4-acetylphenyl)-bromomethylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59980780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).