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

C30H27NO2 — CID 171966850

IUPAC9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC=Cc1cccc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H27NO2/c1-2-20-8-7-9-21(16-20)22-17-23-14-15-24(18-22)31(23)30(32)33-19-29-27-12-5-3-10-25(27)26-11-4-6-13-28(26)29/h2-13,16-17,23-24,29H,1,14-15,18-19H2
InChIKeyQYDUOPSJXHNXDF-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.90
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966850) has the molecular formula C30H27NO2 and a molecular weight of 433.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171966850
Molecular FormulaC30H27NO2
Molecular Weight433.55 g/mol
Exact Mass433.20
IUPAC Name9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESC=Cc1cccc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H27NO2/c1-2-20-8-7-9-21(16-20)22-17-23-14-15-24(18-22)31(23)30(32)33-19-29-27-12-5-3-10-25(27)26-11-4-6-13-28(26)29/h2-13,16-17,23-24,29H,1,14-15,18-19H2
InChIKeyQYDUOPSJXHNXDF-UHFFFAOYSA-N
XLogP6.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966841
9H-fluoren-9-ylmethyl 3-(3-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966092
9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966795
9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965771
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966785
9H-fluoren-9-ylmethyl 3-(2,1,3-benzoxadiazol-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966646
9H-fluoren-9-ylmethyl 3-(3-fluoro-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966789
9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965604
9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965901
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966654
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-(3,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966442

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966850) is 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is C=Cc1cccc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is QYDUOPSJXHNXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO2/c1-2-20-8-7-9-21(16-20)22-17-23-14-15-24(18-22)31(23)30(32)33-19-29-27-12-5-3-10-25(27)26-11-4-6-13-28(26)29/h2-13,16-17,23-24,29H,1,14-15,18-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 6.90, 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-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).