[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate

C29H24BrCl2NO3 — CID 11671496

IUPAC[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate
SMILESCCC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](OC(=O)c3ccccc3)C[C@]12Cc1ccc(Br)cc1
InChIInChI=1S/C29H24BrCl2NO3/c1-2-25-26(20-12-22(31)14-23(32)13-20)27(34)33-17-24(36-28(35)19-6-4-3-5-7-19)16-29(25,33)15-18-8-10-21(30)11-9-18/h3-14,24H,2,15-17H2,1H3/t24-,29+/m0/s1
InChIKeyPGXPQBJIWNMKGG-PWUYWRBVSA-N
MW585.33 g/mol
LogP7.37
Rot. Bonds6

About [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate

[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate (PubChem CID 11671496) has the molecular formula C29H24BrCl2NO3 and a molecular weight of 585.33 g/mol. Its IUPAC name is [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate
PubChem CID11671496
Molecular FormulaC29H24BrCl2NO3
Molecular Weight585.33 g/mol
Exact Mass583.03
IUPAC Name[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate
SMILESCCC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](OC(=O)c3ccccc3)C[C@]12Cc1ccc(Br)cc1
InChIInChI=1S/C29H24BrCl2NO3/c1-2-25-26(20-12-22(31)14-23(32)13-20)27(34)33-17-24(36-28(35)19-6-4-3-5-7-19)16-29(25,33)15-18-8-10-21(30)11-9-18/h3-14,24H,2,15-17H2,1H3/t24-,29+/m0/s1
InChIKeyPGXPQBJIWNMKGG-PWUYWRBVSA-N
XLogP7.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.33
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate?
The IUPAC name of [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate (CID 11671496) is [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate.
What is the SMILES notation for [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate?
The canonical SMILES for [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate is CCC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](OC(=O)c3ccccc3)C[C@]12Cc1ccc(Br)cc1.
What is the InChIKey of [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate?
The InChIKey is PGXPQBJIWNMKGG-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H24BrCl2NO3/c1-2-25-26(20-12-22(31)14-23(32)13-20)27(34)33-17-24(36-28(35)19-6-4-3-5-7-19)16-29(25,33)15-18-8-10-21(30)11-9-18/h3-14,24H,2,15-17H2,1H3/t24-,29+/m0/s1.
What are the key properties of [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate?
[(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate has a molecular weight of 585.33 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8R)-8-[(4-bromophenyl)methyl]-6-(3,5-dichlorophenyl)-7-ethyl-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl] benzoate is sourced from PubChem (CID 11671496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).