9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

C30H36N2O7 — CID 171951039

About 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (PubChem CID 171951039) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

Molecular Properties

• Compound Name: 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
• PubChem CID: 171951039
• Molecular Formula: C30H36N2O7
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.25
• IUPAC Name: 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
• SMILES: CCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2COCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H36N2O7/c1-5-37-26(33)30(14-19-16-36-17-20(15-30)32(19)28(35)39-29(2,3)4)31-27(34)38-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-13,19-20,25H,5,14-18H2,1-4H3,(H,31,34)
• InChIKey: KIQMMGAGXHFHAG-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

The IUPAC name of 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (CID 171951039) is 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

What is the SMILES notation for 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

The canonical SMILES for 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is CCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2COCC(C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

The InChIKey is KIQMMGAGXHFHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-5-37-26(33)30(14-19-16-36-17-20(15-30)32(19)28(35)39-29(2,3)4)31-27(34)38-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-13,19-20,25H,5,14-18H2,1-4H3,(H,31,34).

What are the key properties of 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?

9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate has a molecular weight of 536.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is sourced from PubChem (CID 171951039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).