1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol

C13H16BrNO3 — CID 106672365

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol
SMILESOC1CN(CC2Cc3cc(Br)ccc3O2)CC1O
InChIInChI=1S/C13H16BrNO3/c14-9-1-2-13-8(3-9)4-10(18-13)5-15-6-11(16)12(17)7-15/h1-3,10-12,16-17H,4-7H2
InChIKeyANUNODANAPPQNJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP0.79
Rot. Bonds2

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

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol (PubChem CID 106672365) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol
PubChem CID106672365
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol
SMILESOC1CN(CC2Cc3cc(Br)ccc3O2)CC1O
InChIInChI=1S/C13H16BrNO3/c14-9-1-2-13-8(3-9)4-10(18-13)5-15-6-11(16)12(17)7-15/h1-3,10-12,16-17H,4-7H2
InChIKeyANUNODANAPPQNJ-UHFFFAOYSA-N
XLogP0.79
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115300607
1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 135128482
(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682957
1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 66359879
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
CID 66361064
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol
CID 116637752
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785203
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 66393376
1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ol
CID 66361048

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol (CID 106672365) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol is OC1CN(CC2Cc3cc(Br)ccc3O2)CC1O.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol?
The InChIKey is ANUNODANAPPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-9-1-2-13-8(3-9)4-10(18-13)5-15-6-11(16)12(17)7-15/h1-3,10-12,16-17H,4-7H2.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol?
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol has a molecular weight of 314.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106672365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).