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

C35H33Br3N2O3 — CID 157109610

IUPAC2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1.O=C(CBr)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H25BrN2O2.C12H8Br2O/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/t21-;/m0./s1
InChIKeyAGRRNQGLTWSGQL-BOXHHOBZSA-N
MW769.37 g/mol
LogP10.37
Rot. Bonds4

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

2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157109610) has the molecular formula C35H33Br3N2O3 and a molecular weight of 769.37 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.

Molecular Properties

Compound Name2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID157109610
Molecular FormulaC35H33Br3N2O3
Molecular Weight769.37 g/mol
Exact Mass766.00
IUPAC Name2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1.O=C(CBr)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H25BrN2O2.C12H8Br2O/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/t21-;/m0./s1
InChIKeyAGRRNQGLTWSGQL-BOXHHOBZSA-N
XLogP10.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.37
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone
CID 159775968
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;methane
CID 160616700
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

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?
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 (CID 157109610) 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.
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?
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 is 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?
The InChIKey is AGRRNQGLTWSGQL-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H25BrN2O2.C12H8Br2O/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/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?
2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 769.37 g/mol, XLogP of 10.37, 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 is sourced from PubChem (CID 157109610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).