Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate

C₂₆H₄₂N₂O₈ — CID 171775589

About Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate

Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate (PubChem CID 171775589) has the molecular formula C₂₆H₄₂N₂O₈ and a molecular weight of 510.63 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 171775589
• Molecular Formula: C₂₆H₄₂N₂O₈
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.29
• IUPAC Name: tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate
• SMILES: COc1cc(C(=O)O[C@H](CCCO)CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC
• InChI: InChI=1S/C26H42N2O8/c1-26(2,3)36-25(31)28-12-8-11-27(14-15-28)13-10-20(9-7-16-29)35-24(30)19-17-21(32-4)23(34-6)22(18-19)33-5/h17-18,20,29H,7-16H2,1-6H3/t20-/m1/s1
• InChIKey: DDCSHDFRQVYXQP-HXUWFJFHSA-N
• XLogP: 3.34
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate (CID 171775589) is tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate is COc1cc(C(=O)O[C@H](CCCO)CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC.

What is the InChIKey of Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?

The InChIKey is DDCSHDFRQVYXQP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H42N2O8/c1-26(2,3)36-25(31)28-12-8-11-27(14-15-28)13-10-20(9-7-16-29)35-24(30)19-17-21(32-4)23(34-6)22(18-19)33-5/h17-18,20,29H,7-16H2,1-6H3/t20-/m1/s1.

What are the key properties of Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?

Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171775589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171775589 — identifiers, structure, computed properties (public domain)

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