tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate

C28H37N5O6 — CID 142069755

About tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate (PubChem CID 142069755) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate
• PubChem CID: 142069755
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate
• SMILES: CONc1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1N1CCC(N2C(=O)OCc3ccccc32)CC1
• InChI: InChI=1S/C28H37N5O6/c1-28(2,3)39-26(35)30-14-13-29-25(34)19-9-10-24(22(17-19)31-37-4)32-15-11-21(12-16-32)33-23-8-6-5-7-20(23)18-38-27(33)36/h5-10,17,21,31H,11-16,18H2,1-4H3,(H,29,34)(H,30,35)
• InChIKey: WHKKBGUUZLZAOT-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate (CID 142069755) is tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate is CONc1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1N1CCC(N2C(=O)OCc3ccccc32)CC1.

What is the InChIKey of tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate?

The InChIKey is WHKKBGUUZLZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-28(2,3)39-26(35)30-14-13-29-25(34)19-9-10-24(22(17-19)31-37-4)32-15-11-21(12-16-32)33-23-8-6-5-7-20(23)18-38-27(33)36/h5-10,17,21,31H,11-16,18H2,1-4H3,(H,29,34)(H,30,35).

What are the key properties of tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate has a molecular weight of 539.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 142069755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).