tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate

C22H29F3N2O5 — CID 138971192

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 138971192) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate
• PubChem CID: 138971192
• Molecular Formula: C22H29F3N2O5
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.20
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate
• SMILES: CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(c3ccc(OC(F)(F)F)cc3)(C1)C2
• InChI: InChI=1S/C22H29F3N2O5/c1-18(2,3)31-16(28)26-27(17(29)32-19(4,5)6)21-11-20(12-21,13-21)14-7-9-15(10-8-14)30-22(23,24)25/h7-10H,11-13H2,1-6H3,(H,26,28)
• InChIKey: QWXFNDJNORRHKX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 138971192) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(c3ccc(OC(F)(F)F)cc3)(C1)C2.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The InChIKey is QWXFNDJNORRHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O5/c1-18(2,3)31-16(28)26-27(17(29)32-19(4,5)6)21-11-20(12-21,13-21)14-7-9-15(10-8-14)30-22(23,24)25/h7-10H,11-13H2,1-6H3,(H,26,28).

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 458.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 138971192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).