bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C32H49Cl3N6O8 — CID 159135854

About bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 159135854) has the molecular formula C32H49Cl3N6O8 and a molecular weight of 752.14 g/mol. Its IUPAC name is bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

• Compound Name: bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
• PubChem CID: 159135854
• Molecular Formula: C32H49Cl3N6O8
• Molecular Weight: 752.14 g/mol
• Exact Mass: 750.27
• IUPAC Name: bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
• SMILES: CC(C)(C)OC=O.CC(C)(C)OC=O.Clc1cc(Cl)ncn1.Clc1cc(OC2CC3COCC(C2)N3)ncn1.OC1CC2COCC(C1)N2
• InChI: InChI=1S/C11H14ClN3O2.C7H13NO2.2C5H10O2.C4H2Cl2N2/c12-10-3-11(14-6-13-10)17-9-1-7-4-16-5-8(2-9)15-7;9-7-1-5-3-10-4-6(2-7)8-5;2*1-5(2,3)7-4-6;5-3-1-4(6)8-2-7-3/h3,6-9,15H,1-2,4-5H2;5-9H,1-4H2;2*4H,1-3H3;1-2H
• InChIKey: KHMDBFIAXPPGKA-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 176.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.14
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The IUPAC name of bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 159135854) is bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

What is the SMILES notation for bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The canonical SMILES for bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CC(C)(C)OC=O.CC(C)(C)OC=O.Clc1cc(Cl)ncn1.Clc1cc(OC2CC3COCC(C2)N3)ncn1.OC1CC2COCC(C1)N2.

What is the InChIKey of bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The InChIKey is KHMDBFIAXPPGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2.C7H13NO2.2C5H10O2.C4H2Cl2N2/c12-10-3-11(14-6-13-10)17-9-1-7-4-16-5-8(2-9)15-7;9-7-1-5-3-10-4-6(2-7)8-5;2*1-5(2,3)7-4-6;5-3-1-4(6)8-2-7-3/h3,6-9,15H,1-2,4-5H2;5-9H,1-4H2;2*4H,1-3H3;1-2H.

What are the key properties of bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 752.14 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl formate);7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane;4,6-dichloropyrimidine;3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 159135854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).