Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate

C₁₃H₂₂N₄O₂ — CID 155904354

About Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate

Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate (PubChem CID 155904354) has the molecular formula C₁₃H₂₂N₄O₂ and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
• PubChem CID: 155904354
• Molecular Formula: C₁₃H₂₂N₄O₂
• Molecular Weight: 266.34 g/mol
• Exact Mass: 266.17
• IUPAC Name: tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H](c2cn[nH]n2)C1
• InChI: InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-4-6-10(9-17)11-8-14-16-15-11/h8,10H,4-7,9H2,1-3H3,(H,14,15,16)/t10-/m0/s1
• InChIKey: PGBAVLKWFQUTLC-JTQLQIEISA-N
• XLogP: 2.31
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.34
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?

The IUPAC name of Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate (CID 155904354) is tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate.

What is the SMILES notation for Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?

The canonical SMILES for Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H](c2cn[nH]n2)C1.

What is the InChIKey of Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?

The InChIKey is PGBAVLKWFQUTLC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-4-6-10(9-17)11-8-14-16-15-11/h8,10H,4-7,9H2,1-3H3,(H,14,15,16)/t10-/m0/s1.

What are the key properties of Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate?

Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate is sourced from PubChem (CID 155904354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155904354 — identifiers, structure, computed properties (public domain)

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