Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate

C₁₃H₂₁NO₂ — CID 155934190

About Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate

Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate (PubChem CID 155934190) has the molecular formula C₁₃H₂₁NO₂ and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
• PubChem CID: 155934190
• Molecular Formula: C₁₃H₂₁NO₂
• Molecular Weight: 223.32 g/mol
• Exact Mass: 223.16
• IUPAC Name: tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
• SMILES: CC(C)(C)OC(=O)NCCC1=CCC=CC1
• InChI: InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-10-9-11-7-5-4-6-8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,14,15)
• InChIKey: DQTKMYKJTAPUBN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.32
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?

The IUPAC name of Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate (CID 155934190) is tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate.

What is the SMILES notation for Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?

The canonical SMILES for Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate is CC(C)(C)OC(=O)NCCC1=CCC=CC1.

What is the InChIKey of Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?

The InChIKey is DQTKMYKJTAPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-10-9-11-7-5-4-6-8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,14,15).

What are the key properties of Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?

Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate has a molecular weight of 223.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate is sourced from PubChem (CID 155934190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155934190 — identifiers, structure, computed properties (public domain)

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