9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H28N2O4 — CID 171946305

About 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171946305) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171946305
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1cc(C#N)ccc1C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H28N2O4/c1-19-12-20(15-32)10-11-24(19)30(34)21-13-22-16-36-17-23(14-21)33(22)31(35)37-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-12,21-23,29H,13-14,16-18H2,1H3
• InChIKey: BXYNXNKRANOGBQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171946305) is 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(C#N)ccc1C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is BXYNXNKRANOGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-19-12-20(15-32)10-11-24(19)30(34)21-13-22-16-36-17-23(14-21)33(22)31(35)37-18-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-12,21-23,29H,13-14,16-18H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 5.48, 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-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171946305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).