tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C25H29F2N3O7 — CID 142428951

About tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 142428951) has the molecular formula C25H29F2N3O7 and a molecular weight of 521.52 g/mol. Its IUPAC name is tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
• PubChem CID: 142428951
• Molecular Formula: C25H29F2N3O7
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.20
• IUPAC Name: tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
• SMILES: CN(C(=O)c1cccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C25H29F2N3O7/c1-23(2,3)36-21(32)28-30(22(33)37-24(4,5)6)17-10-8-9-15(13-17)20(31)29(7)16-11-12-18-19(14-16)35-25(26,27)34-18/h8-14H,1-7H3,(H,28,32)
• InChIKey: LMEJOPQNSSLQIY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?

The IUPAC name of tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 142428951) is tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?

The canonical SMILES for tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CN(C(=O)c1cccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?

The InChIKey is LMEJOPQNSSLQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O7/c1-23(2,3)36-21(32)28-30(22(33)37-24(4,5)6)17-10-8-9-15(13-17)20(31)29(7)16-11-12-18-19(14-16)35-25(26,27)34-18/h8-14H,1-7H3,(H,28,32).

What are the key properties of tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?

tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 521.52 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 142428951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).