1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol

C13H18BrNO4 — CID 106672717

IUPAC1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1cc(CN2CC(O)C(O)C2)c(OC)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-18-12-4-9(14)13(19-2)3-8(12)5-15-6-10(16)11(17)7-15/h3-4,10-11,16-17H,5-7H2,1-2H3
InChIKeyLIWLZGULMUBJCI-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.00
Rot. Bonds4

About 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol

1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 106672717) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol
PubChem CID106672717
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1cc(CN2CC(O)C(O)C2)c(OC)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-18-12-4-9(14)13(19-2)3-8(12)5-15-6-10(16)11(17)7-15/h3-4,10-11,16-17H,5-7H2,1-2H3
InChIKeyLIWLZGULMUBJCI-UHFFFAOYSA-N
XLogP1.00
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-bromo-2,5-dimethoxyphenyl)methyl]-6-methylmorpholin-2-yl]methanol
CID 102935974
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidin-3-yl]ethanol
CID 62356314
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 62654922
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 8587506
5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917244
2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42988070
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
CID 106785777
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209795
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
1-[(2,5-dimethoxyphenyl)methyl]azetidin-3-ol
CID 63282227

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol (CID 106672717) is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol is COc1cc(CN2CC(O)C(O)C2)c(OC)cc1Br.
What is the InChIKey of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is LIWLZGULMUBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-18-12-4-9(14)13(19-2)3-8(12)5-15-6-10(16)11(17)7-15/h3-4,10-11,16-17H,5-7H2,1-2H3.
What are the key properties of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol?
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 332.19 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106672717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).