tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate

C27H38F2N4O4 — CID 171598618

About tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 171598618) has the molecular formula C27H38F2N4O4 and a molecular weight of 520.62 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate
• PubChem CID: 171598618
• Molecular Formula: C27H38F2N4O4
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.29
• IUPAC Name: tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(CC2CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)C[C@H]1F
• InChI: InChI=1S/C27H38F2N4O4/c1-27(2,3)37-26(36)30-22-10-11-32(16-21(22)29)15-17-8-12-33(13-9-17)23-6-4-18(14-20(23)28)19-5-7-24(34)31-25(19)35/h4,6,14,17,19,21-22H,5,7-13,15-16H2,1-3H3,(H,30,36)(H,31,34,35)/t19?,21-,22-/m1/s1
• InChIKey: ZHRRPNOJUBTTLJ-CEAUUGKZSA-N
• XLogP: 3.50
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate (CID 171598618) is tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(CC2CCN(c3ccc(C4CCC(=O)NC4=O)cc3F)CC2)C[C@H]1F.

What is the InChIKey of tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate?

The InChIKey is ZHRRPNOJUBTTLJ-CEAUUGKZSA-N. The full InChI is InChI=1S/C27H38F2N4O4/c1-27(2,3)37-26(36)30-22-10-11-32(16-21(22)29)15-17-8-12-33(13-9-17)23-6-4-18(14-20(23)28)19-5-7-24(34)31-25(19)35/h4,6,14,17,19,21-22H,5,7-13,15-16H2,1-3H3,(H,30,36)(H,31,34,35)/t19?,21-,22-/m1/s1.

What are the key properties of tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate?

tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 520.62 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 171598618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).