9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C32H33NO2 — CID 171966076

IUPAC9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1cc(C)c(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C32H33NO2/c1-20-15-22(3)30(16-21(20)2)23-17-24-9-8-10-25(18-23)33(24)32(34)35-19-31-28-13-6-4-11-26(28)27-12-5-7-14-29(27)31/h4-7,11-17,24-25,31H,8-10,18-19H2,1-3H3
InChIKeyZETKKGHNNYPUIG-UHFFFAOYSA-N
MW463.62 g/mol
LogP7.57
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966076) has the molecular formula C32H33NO2 and a molecular weight of 463.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171966076
Molecular FormulaC32H33NO2
Molecular Weight463.62 g/mol
Exact Mass463.25
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1cc(C)c(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C32H33NO2/c1-20-15-22(3)30(16-21(20)2)23-17-24-9-8-10-25(18-23)33(24)32(34)35-19-31-28-13-6-4-11-26(28)27-12-5-7-14-29(27)31/h4-7,11-17,24-25,31H,8-10,18-19H2,1-3H3
InChIKeyZETKKGHNNYPUIG-UHFFFAOYSA-N
XLogP7.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966040
9H-fluoren-9-ylmethyl 3-(2,6-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966441
9H-fluoren-9-ylmethyl 3-(3,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966442
9H-fluoren-9-ylmethyl 3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965452
9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965610
9H-fluoren-9-ylmethyl 3-(3-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966423
9H-fluoren-9-ylmethyl 3-[3-fluoro-2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965472
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965740
9H-fluoren-9-ylmethyl 3-quinoxalin-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965761
9H-fluoren-9-ylmethyl 3-(6-methoxynaphthalen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965314
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965709

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966076) is 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cc1cc(C)c(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is ZETKKGHNNYPUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO2/c1-20-15-22(3)30(16-21(20)2)23-17-24-9-8-10-25(18-23)33(24)32(34)35-19-31-28-13-6-4-11-26(28)27-12-5-7-14-29(27)31/h4-7,11-17,24-25,31H,8-10,18-19H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 7.57, 3 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-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).