tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane

C44H65ClI2N12O4 — CID 160681315

About tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane

tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane (PubChem CID 160681315) has the molecular formula C44H65ClI2N12O4 and a molecular weight of 1115.34 g/mol. Its IUPAC name is tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane.

Molecular Properties

• Compound Name: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane
• PubChem CID: 160681315
• Molecular Formula: C44H65ClI2N12O4
• Molecular Weight: 1115.34 g/mol
• Exact Mass: 1114.30
• IUPAC Name: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane
• SMILES: C.C.C#Cc1cnc(N2CC3CCC(C2)N3)nc1.CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(I)cn1)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.Clc1ncc(I)cn1
• InChI: InChI=1S/C15H21IN4O2.C12H14N4.C11H20N2O2.C4H2ClIN2.2CH4/c1-15(2,3)22-14(21)20-11-4-5-12(20)9-19(8-11)13-17-6-10(16)7-18-13;1-2-9-5-13-12(14-6-9)16-7-10-3-4-11(8-16)15-10;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;5-4-7-1-3(6)2-8-4;;/h6-7,11-12H,4-5,8-9H2,1-3H3;1,5-6,10-11,15H,3-4,7-8H2;8-9,12H,4-7H2,1-3H3;1-2H;2*1H4
• InChIKey: ROEJMQTXVYXVTQ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 166.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.34
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane?

The IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane (CID 160681315) is tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane.

What is the SMILES notation for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane?

The canonical SMILES for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane is C.C.C#Cc1cnc(N2CC3CCC(C2)N3)nc1.CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(I)cn1)C2.CC(C)(C)OC(=O)N1C2CCC1CNC2.Clc1ncc(I)cn1.

What is the InChIKey of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane?

The InChIKey is ROEJMQTXVYXVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN4O2.C12H14N4.C11H20N2O2.C4H2ClIN2.2CH4/c1-15(2,3)22-14(21)20-11-4-5-12(20)9-19(8-11)13-17-6-10(16)7-18-13;1-2-9-5-13-12(14-6-9)16-7-10-3-4-11(8-16)15-10;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;5-4-7-1-3(6)2-8-4;;/h6-7,11-12H,4-5,8-9H2,1-3H3;1,5-6,10-11,15H,3-4,7-8H2;8-9,12H,4-7H2,1-3H3;1-2H;2*1H4.

What are the key properties of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane?

tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane has a molecular weight of 1115.34 g/mol, XLogP of 7.43, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane is sourced from PubChem (CID 160681315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).