Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate

C₁₄H₂₅N₃O₂ — CID 156792254

About Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate

Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 156792254) has the molecular formula C₁₄H₂₅N₃O₂ and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 156792254
• Molecular Formula: C₁₄H₂₅N₃O₂
• Molecular Weight: 267.37 g/mol
• Exact Mass: 267.19
• IUPAC Name: tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: C=NN(CC)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C14H25N3O2/c1-6-17(15-5)11-7-14(8-11)9-16(10-14)12(18)19-13(2,3)4/h11H,5-10H2,1-4H3
• InChIKey: BDQNTLKLDVLDNV-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.37
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 156792254) is tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate is C=NN(CC)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is BDQNTLKLDVLDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-6-17(15-5)11-7-14(8-11)9-16(10-14)12(18)19-13(2,3)4/h11H,5-10H2,1-4H3.

What are the key properties of Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate?

Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156792254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156792254 — identifiers, structure, computed properties (public domain)

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