9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C31H29NO5 — CID 171965356

About 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965356) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171965356
• Molecular Formula: C31H29NO5
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cccc(C4OCCO4)c3)CC1COC2
• InChI: InChI=1S/C31H29NO5/c33-31(37-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29)32-23-15-22(16-24(32)18-34-17-23)20-6-5-7-21(14-20)30-35-12-13-36-30/h1-11,14-15,23-24,29-30H,12-13,16-19H2
• InChIKey: OVWOTZCRKHQBCG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965356) is 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cccc(C4OCCO4)c3)CC1COC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is OVWOTZCRKHQBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5/c33-31(37-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29)32-23-15-22(16-24(32)18-34-17-23)20-6-5-7-21(14-20)30-35-12-13-36-30/h1-11,14-15,23-24,29-30H,12-13,16-19H2.

What are the key properties of 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).