9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate

C33H36N2O5 — CID 88928361

About 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate

9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate (PubChem CID 88928361) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate
• PubChem CID: 88928361
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate
• SMILES: CC(C)[C@H]1COC/C=C\COc2ccc(cc2)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1
• InChI: InChI=1S/C33H36N2O5/c1-22(2)31-21-38-17-7-8-18-39-24-15-13-23(14-16-24)19-30(32(36)34-31)35-33(37)40-20-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h3-16,22,29-31H,17-21H2,1-2H3,(H,34,36)(H,35,37)/b8-7-/t30-,31-/m1/s1
• InChIKey: AXCRMFZQADALRV-KTKRSEBJSA-N
• XLogP: 5.24
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate (CID 88928361) is 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate is CC(C)[C@H]1COC/C=C\COc2ccc(cc2)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate?

The InChIKey is AXCRMFZQADALRV-KTKRSEBJSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-22(2)31-21-38-17-7-8-18-39-24-15-13-23(14-16-24)19-30(32(36)34-31)35-33(37)40-20-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h3-16,22,29-31H,17-21H2,1-2H3,(H,34,36)(H,35,37)/b8-7-/t30-,31-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate is sourced from PubChem (CID 88928361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).