2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane

C36H37Br3N2O3 — CID 161291533

About 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane

2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane (PubChem CID 161291533) has the molecular formula C36H37Br3N2O3 and a molecular weight of 785.42 g/mol. Its IUPAC name is 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane
• PubChem CID: 161291533
• Molecular Formula: C36H37Br3N2O3
• Molecular Weight: 785.42 g/mol
• Exact Mass: 782.04
• IUPAC Name: 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1.O=C(CBr)c1ccc2cc(Br)ccc2c1
• InChI: InChI=1S/C23H25BrN2O2.C12H8Br2O.CH4/c1-23(2,3)28-22(27)26-10-4-5-21(26)20-13-18(14-25-20)16-6-7-17-12-19(24)9-8-15(17)11-16;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10;/h6-9,11-12,14,21H,4-5,10,13H2,1-3H3;1-6H,7H2;1H4/t21-;;/m0../s1
• InChIKey: VGKIWCTYFSOVNV-FGJQBABTSA-N
• XLogP: 11.00
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.42
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane?

The IUPAC name of 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane (CID 161291533) is 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane.

What is the SMILES notation for 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane?

The canonical SMILES for 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1.O=C(CBr)c1ccc2cc(Br)ccc2c1.

What is the InChIKey of 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane?

The InChIKey is VGKIWCTYFSOVNV-FGJQBABTSA-N. The full InChI is InChI=1S/C23H25BrN2O2.C12H8Br2O.CH4/c1-23(2,3)28-22(27)26-10-4-5-21(26)20-13-18(14-25-20)16-6-7-17-12-19(24)9-8-15(17)11-16;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10;/h6-9,11-12,14,21H,4-5,10,13H2,1-3H3;1-6H,7H2;1H4/t21-;;/m0../s1.

What are the key properties of 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane?

2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane has a molecular weight of 785.42 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 161291533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).