tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate

C18H23ClN2O4 — CID 11417270

About tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate

tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (PubChem CID 11417270) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
• PubChem CID: 11417270
• Molecular Formula: C18H23ClN2O4
• Molecular Weight: 366.85 g/mol
• Exact Mass: 366.13
• IUPAC Name: tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H]1C1(C2)OCCO1
• InChI: InChI=1S/C18H23ClN2O4/c1-17(2,3)25-16(22)21-12-8-13(11-4-5-14(19)20-10-11)15(21)18(9-12)23-6-7-24-18/h4-5,10,12-13,15H,6-9H2,1-3H3/t12-,13-,15+/m0/s1
• InChIKey: INIYMDAODZYRHN-KCQAQPDRSA-N
• XLogP: 3.34
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.85
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

The IUPAC name of tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate (CID 11417270) is tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate.

What is the SMILES notation for tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

The canonical SMILES for tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is CC(C)(C)OC(=O)N1[C@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H]1C1(C2)OCCO1.

What is the InChIKey of tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

The InChIKey is INIYMDAODZYRHN-KCQAQPDRSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-17(2,3)25-16(22)21-12-8-13(11-4-5-14(19)20-10-11)15(21)18(9-12)23-6-7-24-18/h4-5,10,12-13,15H,6-9H2,1-3H3/t12-,13-,15+/m0/s1.

What are the key properties of tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate?

tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate is sourced from PubChem (CID 11417270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).