(1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol

C60H77F10N13O8 — CID 157427886

About (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol

(1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol (PubChem CID 157427886) has the molecular formula C60H77F10N13O8 and a molecular weight of 1298.34 g/mol. Its IUPAC name is (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

• Compound Name: (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol
• PubChem CID: 157427886
• Molecular Formula: C60H77F10N13O8
• Molecular Weight: 1298.34 g/mol
• Exact Mass: 1297.59
• IUPAC Name: (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C(O)[C@H]1CN2c1cc(C(F)(F)F)ccn1.CC(C)(C)OC(=O)N1C[C@H]2NC[C@@H]1C2O.FC1[C@H]2CN[C@@H]1CN2c1cc(C(F)(F)F)ccn1.OC1[C@H]2CN[C@@H]1CN2Cc1ccccc1.OC1[C@H]2CN[C@@H]1CN2c1cc(C(F)(F)F)ccn1
• InChI: InChI=1S/C16H20F3N3O3.C12H16N2O.C11H11F4N3.C11H12F3N3O.C10H18N2O3/c1-15(2,3)25-14(24)22-8-10-13(23)11(22)7-21(10)12-6-9(4-5-20-12)16(17,18)19;15-12-10-8-14(11(12)6-13-10)7-9-4-2-1-3-5-9;12-10-7-5-18(8(10)4-17-7)9-3-6(1-2-16-9)11(13,14)15;12-11(13,14)6-1-2-15-9(3-6)17-5-7-10(18)8(17)4-16-7;1-10(2,3)15-9(14)12-5-6-8(13)7(12)4-11-6/h4-6,10-11,13,23H,7-8H2,1-3H3;1-5,10-13,15H,6-8H2;1-3,7-8,10,17H,4-5H2;1-3,7-8,10,16,18H,4-5H2;6-8,11,13H,4-5H2,1-3H3/t10-,11-,13?;10-,11-,12?;2*7-,8-,10?;6-,7-,8?/m11111/s1
• InChIKey: BQEGFJAHLWUKIQ-ISHAPGLTSA-N
• XLogP: 4.63
• TPSA: 239.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.34
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?

The IUPAC name of (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol (CID 157427886) is (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol.

What is the SMILES notation for (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?

The canonical SMILES for (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol is CC(C)(C)OC(=O)N1C[C@@H]2C(O)[C@H]1CN2c1cc(C(F)(F)F)ccn1.CC(C)(C)OC(=O)N1C[C@H]2NC[C@@H]1C2O.FC1[C@H]2CN[C@@H]1CN2c1cc(C(F)(F)F)ccn1.OC1[C@H]2CN[C@@H]1CN2Cc1ccccc1.OC1[C@H]2CN[C@@H]1CN2c1cc(C(F)(F)F)ccn1.

What is the InChIKey of (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?

The InChIKey is BQEGFJAHLWUKIQ-ISHAPGLTSA-N. The full InChI is InChI=1S/C16H20F3N3O3.C12H16N2O.C11H11F4N3.C11H12F3N3O.C10H18N2O3/c1-15(2,3)25-14(24)22-8-10-13(23)11(22)7-21(10)12-6-9(4-5-20-12)16(17,18)19;15-12-10-8-14(11(12)6-13-10)7-9-4-2-1-3-5-9;12-10-7-5-18(8(10)4-17-7)9-3-6(1-2-16-9)11(13,14)15;12-11(13,14)6-1-2-15-9(3-6)17-5-7-10(18)8(17)4-16-7;1-10(2,3)15-9(14)12-5-6-8(13)7(12)4-11-6/h4-6,10-11,13,23H,7-8H2,1-3H3;1-5,10-13,15H,6-8H2;1-3,7-8,10,17H,4-5H2;1-3,7-8,10,16,18H,4-5H2;6-8,11,13H,4-5H2,1-3H3/t10-,11-,13?;10-,11-,12?;2*7-,8-,10?;6-,7-,8?/m11111/s1.

What are the key properties of (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol?

(1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol has a molecular weight of 1298.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptan-7-ol;tert-butyl (1R,4R)-7-hydroxy-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(1R,4R)-7-fluoro-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 157427886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).