Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate

C₁₈H₃₆N₂O₂ — CID 103982165

About Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate

Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate (PubChem CID 103982165) has the molecular formula C₁₈H₃₆N₂O₂ and a molecular weight of 312.50 g/mol. Its IUPAC name is tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
• PubChem CID: 103982165
• Molecular Formula: C₁₈H₃₆N₂O₂
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.28
• IUPAC Name: tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
• SMILES: CCC(CC)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C18H36N2O2/c1-7-15(8-2)14(3)19-16-10-9-12-20(13-11-16)17(21)22-18(4,5)6/h14-16,19H,7-13H2,1-6H3
• InChIKey: QPPTURRNNRXPQN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?

The IUPAC name of Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate (CID 103982165) is tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?

The canonical SMILES for Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate is CCC(CC)C(C)NC1CCCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?

The InChIKey is QPPTURRNNRXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-7-15(8-2)14(3)19-16-10-9-12-20(13-11-16)17(21)22-18(4,5)6/h14-16,19H,7-13H2,1-6H3.

What are the key properties of Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate?

Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate has a molecular weight of 312.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 103982165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103982165 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.