5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine

C20H24BrNO3 — CID 135296695

IUPAC5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine
SMILESCOc1cc(Br)c(C2CCC(C)(C)N2O)cc1OCc1ccccc1
InChIInChI=1S/C20H24BrNO3/c1-20(2)10-9-17(22(20)23)15-11-19(18(24-3)12-16(15)21)25-13-14-7-5-4-6-8-14/h4-8,11-12,17,23H,9-10,13H2,1-3H3
InChIKeyBSACWRVMNBZDAU-UHFFFAOYSA-N
MW406.32 g/mol
LogP5.34
Rot. Bonds5

About 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine

5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine (PubChem CID 135296695) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine
PubChem CID135296695
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine
SMILESCOc1cc(Br)c(C2CCC(C)(C)N2O)cc1OCc1ccccc1
InChIInChI=1S/C20H24BrNO3/c1-20(2)10-9-17(22(20)23)15-11-19(18(24-3)12-16(15)21)25-13-14-7-5-4-6-8-14/h4-8,11-12,17,23H,9-10,13H2,1-3H3
InChIKeyBSACWRVMNBZDAU-UHFFFAOYSA-N
XLogP5.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidine
CID 135290304
5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135297112
(5S)-5-(2-bromo-4-chloro-5-phenylmethoxyphenyl)-2,2-dimethylpyrrolidin-1-amine
CID 135290299
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
3-(4-bromo-5-methoxy-2-phenylmethoxyphenyl)azetidine
CID 166080761
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
5-[2-bromo-5-(2-cyclopropylethoxy)-4-phenylmethoxyphenyl]-2,2-dimethylpyrrolidine
CID 150294144
(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl-cyclopentylazanium
CID 7454835
5-(4-bromo-7-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrrolidin-1-amine
CID 146515361
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
(3R,4S)-7-methoxy-4-phenyl-6-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544355
1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4011092

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine?
The IUPAC name of 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine (CID 135296695) is 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine.
What is the SMILES notation for 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine?
The canonical SMILES for 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine is COc1cc(Br)c(C2CCC(C)(C)N2O)cc1OCc1ccccc1.
What is the InChIKey of 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine?
The InChIKey is BSACWRVMNBZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-20(2)10-9-17(22(20)23)15-11-19(18(24-3)12-16(15)21)25-13-14-7-5-4-6-8-14/h4-8,11-12,17,23H,9-10,13H2,1-3H3.
What are the key properties of 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine?
5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine has a molecular weight of 406.32 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1-hydroxy-2,2-dimethylpyrrolidine is sourced from PubChem (CID 135296695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).