tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C27H38FN5O5 — CID 177300622

About tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 177300622) has the molecular formula C27H38FN5O5 and a molecular weight of 531.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 177300622
• Molecular Formula: C27H38FN5O5
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.29
• IUPAC Name: tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
• InChI: InChI=1S/C27H38FN5O5/c1-27(2,3)38-26(37)33-10-8-18(9-11-33)17-31-12-14-32(15-13-31)25(36)20-5-4-19(16-21(20)28)29-22-6-7-23(34)30-24(22)35/h4-5,16,18,22,29H,6-15,17H2,1-3H3,(H,30,34,35)
• InChIKey: XOBZDNSVVOMUNG-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 177300622) is tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is XOBZDNSVVOMUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O5/c1-27(2,3)38-26(37)33-10-8-18(9-11-33)17-31-12-14-32(15-13-31)25(36)20-5-4-19(16-21(20)28)29-22-6-7-23(34)30-24(22)35/h4-5,16,18,22,29H,6-15,17H2,1-3H3,(H,30,34,35).

What are the key properties of tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177300622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).