tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate

C22H24BrClFNO3 — CID 156856069

About tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate (PubChem CID 156856069) has the molecular formula C22H24BrClFNO3 and a molecular weight of 484.79 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 156856069
• Molecular Formula: C22H24BrClFNO3
• Molecular Weight: 484.79 g/mol
• Exact Mass: 483.06
• IUPAC Name: tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN(C)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C22H24BrClFNO3/c1-13-17-16(11-15(25)19(24)18(17)23)28-22(13,14-9-7-6-8-10-14)12-26(5)20(27)29-21(2,3)4/h6-11,13H,12H2,1-5H3/t13-,22-/m0/s1
• InChIKey: OFKZGTRRDFDKCR-XMHCIUCPSA-N
• XLogP: 6.50
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate (CID 156856069) is tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate is C[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN(C)C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?

The InChIKey is OFKZGTRRDFDKCR-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H24BrClFNO3/c1-13-17-16(11-15(25)19(24)18(17)23)28-22(13,14-9-7-6-8-10-14)12-26(5)20(27)29-21(2,3)4/h6-11,13H,12H2,1-5H3/t13-,22-/m0/s1.

What are the key properties of tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate has a molecular weight of 484.79 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 156856069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).