9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C32H27NO2S — CID 171965771

IUPAC9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(-c4ccccc4)s3)CC1CC2
InChIInChI=1S/C32H27NO2S/c34-32(35-20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)33-23-14-15-24(33)19-22(18-23)31-17-16-30(36-31)21-8-2-1-3-9-21/h1-13,16-18,23-24,29H,14-15,19-20H2
InChIKeyLJFWRCDIWZJPLC-UHFFFAOYSA-N
MW489.64 g/mol
LogP7.98
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965771) has the molecular formula C32H27NO2S and a molecular weight of 489.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171965771
Molecular FormulaC32H27NO2S
Molecular Weight489.64 g/mol
Exact Mass489.18
IUPAC Name9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(-c4ccccc4)s3)CC1CC2
InChIInChI=1S/C32H27NO2S/c34-32(35-20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)33-23-14-15-24(33)19-22(18-23)31-17-16-30(36-31)21-8-2-1-3-9-21/h1-13,16-18,23-24,29H,14-15,19-20H2
InChIKeyLJFWRCDIWZJPLC-UHFFFAOYSA-N
XLogP7.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966908
9H-fluoren-9-ylmethyl 3-(3-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966850
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-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966092
9H-fluoren-9-ylmethyl 3-(2-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966841
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-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966317
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-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966795
9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967084
9H-fluoren-9-ylmethyl 3-(2,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966132
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966785

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965771) is 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(-c4ccccc4)s3)CC1CC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is LJFWRCDIWZJPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO2S/c34-32(35-20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29)33-23-14-15-24(33)19-22(18-23)31-17-16-30(36-31)21-8-2-1-3-9-21/h1-13,16-18,23-24,29H,14-15,19-20H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 7.98, 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-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).