9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C30H27NO3 — CID 171966654

IUPAC9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4c(c3)CCO4)CC1CC2
InChIInChI=1S/C30H27NO3/c32-30(34-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28)31-22-10-11-23(31)17-21(16-22)19-9-12-29-20(15-19)13-14-33-29/h1-9,12,15-16,22-23,28H,10-11,13-14,17-18H2
InChIKeyFWIVLYHMCCYEDH-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.19
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966654) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171966654
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4c(c3)CCO4)CC1CC2
InChIInChI=1S/C30H27NO3/c32-30(34-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28)31-22-10-11-23(31)17-21(16-22)19-9-12-29-20(15-19)13-14-33-29/h1-9,12,15-16,22-23,28H,10-11,13-14,17-18H2
InChIKeyFWIVLYHMCCYEDH-UHFFFAOYSA-N
XLogP6.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966795
9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966850
9H-fluoren-9-ylmethyl 3-(3-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966092
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-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965474
9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966189
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-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965917
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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962965

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966654) is 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4c(c3)CCO4)CC1CC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is FWIVLYHMCCYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c32-30(34-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28)31-22-10-11-23(31)17-21(16-22)19-9-12-29-20(15-19)13-14-33-29/h1-9,12,15-16,22-23,28H,10-11,13-14,17-18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 6.19, 3 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-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).