methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate

C23H21BrClNO2 — CID 15429263

IUPACmethyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2Br
InChIInChI=1S/C23H21BrClNO2/c1-23(2)13-26-19(21(23)24)17(14-7-5-4-6-8-14)18(20(26)22(27)28-3)15-9-11-16(25)12-10-15/h4-12,21H,13H2,1-3H3
InChIKeyWGYOAEPPJLUXRZ-UHFFFAOYSA-N
MW458.78 g/mol
LogP6.74
Rot. Bonds3

About methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate

methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate (PubChem CID 15429263) has the molecular formula C23H21BrClNO2 and a molecular weight of 458.78 g/mol. Its IUPAC name is methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate
PubChem CID15429263
Molecular FormulaC23H21BrClNO2
Molecular Weight458.78 g/mol
Exact Mass457.04
IUPAC Namemethyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2Br
InChIInChI=1S/C23H21BrClNO2/c1-23(2)13-26-19(21(23)24)17(14-7-5-4-6-8-14)18(20(26)22(27)28-3)15-9-11-16(25)12-10-15/h4-12,21H,13H2,1-3H3
InChIKeyWGYOAEPPJLUXRZ-UHFFFAOYSA-N
XLogP6.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate (CID 15429263) is methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2Br.
What is the InChIKey of methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate?
The InChIKey is WGYOAEPPJLUXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO2/c1-23(2)13-26-19(21(23)24)17(14-7-5-4-6-8-14)18(20(26)22(27)28-3)15-9-11-16(25)12-10-15/h4-12,21H,13H2,1-3H3.
What are the key properties of methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate?
methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate has a molecular weight of 458.78 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate is sourced from PubChem (CID 15429263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).