[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate

C27H28BrNO5 — CID 25346305

About [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate (PubChem CID 25346305) has the molecular formula C27H28BrNO5 and a molecular weight of 526.43 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate
• PubChem CID: 25346305
• Molecular Formula: C27H28BrNO5
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.12
• IUPAC Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate
• SMILES: COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)C13C[C@@H]4C[C@@H](CC(Br)(C4)C1)C3)oc1ccccc12
• InChI: InChI=1S/C27H28BrNO5/c1-15(33-25(31)26-10-16-7-17(11-26)13-27(28,12-16)14-26)24(30)29-20-9-22-19(8-23(20)32-2)18-5-3-4-6-21(18)34-22/h3-6,8-9,15-17H,7,10-14H2,1-2H3,(H,29,30)/t15-,16-,17+,26?,27?/m1/s1
• InChIKey: RCGRGZKNWUPYOQ-XGXFZRBISA-N
• XLogP: 6.20
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate?

The IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate (CID 25346305) is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate.

What is the SMILES notation for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate?

The canonical SMILES for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate is COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)C13C[C@@H]4C[C@@H](CC(Br)(C4)C1)C3)oc1ccccc12.

What is the InChIKey of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate?

The InChIKey is RCGRGZKNWUPYOQ-XGXFZRBISA-N. The full InChI is InChI=1S/C27H28BrNO5/c1-15(33-25(31)26-10-16-7-17(11-26)13-27(28,12-16)14-26)24(30)29-20-9-22-19(8-23(20)32-2)18-5-3-4-6-21(18)34-22/h3-6,8-9,15-17H,7,10-14H2,1-2H3,(H,29,30)/t15-,16-,17+,26?,27?/m1/s1.

What are the key properties of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate?

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate has a molecular weight of 526.43 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (5R,7S)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 25346305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).