9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C31H29NO2 — CID 171966484

IUPAC9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESC=C(C1=CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-21(22-10-3-2-4-11-22)23-18-24-12-9-13-25(19-23)32(24)31(33)34-20-30-28-16-7-5-14-26(28)27-15-6-8-17-29(27)30/h2-8,10-11,14-18,24-25,30H,1,9,12-13,19-20H2
InChIKeyFBMSMHIXGDAXDZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP7.20
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966484) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171966484
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Name9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESC=C(C1=CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C31H29NO2/c1-21(22-10-3-2-4-11-22)23-18-24-12-9-13-25(19-23)32(24)31(33)34-20-30-28-16-7-5-14-26(28)27-15-6-8-17-29(27)30/h2-8,10-11,14-18,24-25,30H,1,9,12-13,19-20H2
InChIKeyFBMSMHIXGDAXDZ-UHFFFAOYSA-N
XLogP7.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967171
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-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965200
9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967385
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-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966953
9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966076
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-quinoxalin-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965761
9H-fluoren-9-ylmethyl 3-(2-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966841
9H-fluoren-9-ylmethyl 3-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171936342

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966484) is 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is C=C(C1=CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is FBMSMHIXGDAXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO2/c1-21(22-10-3-2-4-11-22)23-18-24-12-9-13-25(19-23)32(24)31(33)34-20-30-28-16-7-5-14-26(28)27-15-6-8-17-29(27)30/h2-8,10-11,14-18,24-25,30H,1,9,12-13,19-20H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 7.20, 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-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).