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

C32H33NO4 — CID 171962965

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

9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171962965) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171962965
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(CCc1ccc3c(c1)CCO3)C2
• InChI: InChI=1S/C32H33NO4/c34-31(37-20-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29)33-23-10-11-24(33)19-32(35,18-23)15-13-21-9-12-30-22(17-21)14-16-36-30/h1-9,12,17,23-24,29,35H,10-11,13-16,18-20H2
• InChIKey: ZVVUDLFASYJBES-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 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) is 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(CCc1ccc3c(c1)CCO3)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZVVUDLFASYJBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c34-31(37-20-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29)33-23-10-11-24(33)19-32(35,18-23)15-13-21-9-12-30-22(17-21)14-16-36-30/h1-9,12,17,23-24,29,35H,10-11,13-16,18-20H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171962965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).