tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate

C31H37FN4O6 — CID 176612071

About tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 176612071) has the molecular formula C31H37FN4O6 and a molecular weight of 580.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 176612071
• Molecular Formula: C31H37FN4O6
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.27
• IUPAC Name: tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4cc(C5CCN(C(=O)OC(C)(C)C)C[C@H]5F)ccc43)C2=O)cc1
• InChI: InChI=1S/C31H37FN4O6/c1-31(2,3)42-30(40)34-15-14-22(23(32)18-34)20-8-11-24-26(16-20)33(4)29(39)36(24)25-12-13-27(37)35(28(25)38)17-19-6-9-21(41-5)10-7-19/h6-11,16,22-23,25H,12-15,17-18H2,1-5H3/t22?,23-,25?/m1/s1
• InChIKey: ICCBAZHTDAFVON-QJOWDPPASA-N
• XLogP: 4.30
• TPSA: 103.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate (CID 176612071) is tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4cc(C5CCN(C(=O)OC(C)(C)C)C[C@H]5F)ccc43)C2=O)cc1.

What is the InChIKey of tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate?

The InChIKey is ICCBAZHTDAFVON-QJOWDPPASA-N. The full InChI is InChI=1S/C31H37FN4O6/c1-31(2,3)42-30(40)34-15-14-22(23(32)18-34)20-8-11-24-26(16-20)33(4)29(39)36(24)25-12-13-27(37)35(28(25)38)17-19-6-9-21(41-5)10-7-19/h6-11,16,22-23,25H,12-15,17-18H2,1-5H3/t22?,23-,25?/m1/s1.

What are the key properties of tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate?

tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176612071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).