tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H31N3O6 — CID 19735106

About tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 19735106) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 19735106
• Molecular Formula: C26H31N3O6
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.22
• IUPAC Name: tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)C(c1ccccn1)=NC(C)(C)O2
• InChI: InChI=1S/C26H31N3O6/c1-24(2,3)34-22(31)29(23(32)35-25(4,5)6)21(30)16-12-13-19-17(15-16)20(28-26(7,8)33-19)18-11-9-10-14-27-18/h9-15H,1-8H3
• InChIKey: FBSLOOWEKBNAEE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 107.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 19735106) is tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)C(c1ccccn1)=NC(C)(C)O2.

What is the InChIKey of tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is FBSLOOWEKBNAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-24(2,3)34-22(31)29(23(32)35-25(4,5)6)21(30)16-12-13-19-17(15-16)20(28-26(7,8)33-19)18-11-9-10-14-27-18/h9-15H,1-8H3.

What are the key properties of tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine-6-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 19735106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).