[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C22H23F2N3O5 — CID 167850420

About [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 167850420) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• PubChem CID: 167850420
• Molecular Formula: C22H23F2N3O5
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.16
• IUPAC Name: [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
• SMILES: O=C1CCC(N2Cc3ccc(CNC(=O)OCC45CC(C(F)F)(C4)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H23F2N3O5/c23-19(24)22-8-21(9-22,10-22)11-32-20(31)25-6-12-1-2-13-7-27(18(30)14(13)5-12)15-3-4-16(28)26-17(15)29/h1-2,5,15,19H,3-4,6-11H2,(H,25,31)(H,26,28,29)
• InChIKey: PFENRBOQDJFPPP-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The IUPAC name of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 167850420) is [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

What is the SMILES notation for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The canonical SMILES for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is O=C1CCC(N2Cc3ccc(CNC(=O)OCC45CC(C(F)F)(C4)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

The InChIKey is PFENRBOQDJFPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c23-19(24)22-8-21(9-22,10-22)11-32-20(31)25-6-12-1-2-13-7-27(18(30)14(13)5-12)15-3-4-16(28)26-17(15)29/h1-2,5,15,19H,3-4,6-11H2,(H,25,31)(H,26,28,29).

What are the key properties of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?

[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 447.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 167850420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).