5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid

C13H14BrNO3 — CID 117496723

IUPAC5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(Br)cc3c2OCC3)C1
InChIInChI=1S/C13H14BrNO3/c14-9-3-7-1-2-18-12(7)10(5-9)11-4-8(6-15-11)13(16)17/h3,5,8,11,15H,1-2,4,6H2,(H,16,17)
InChIKeyMWUIIZQZXZHJGK-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.12
Rot. Bonds2

About 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid

5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117496723) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID117496723
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(Br)cc3c2OCC3)C1
InChIInChI=1S/C13H14BrNO3/c14-9-3-7-1-2-18-12(7)10(5-9)11-4-8(6-15-11)13(16)17/h3,5,8,11,15H,1-2,4,6H2,(H,16,17)
InChIKeyMWUIIZQZXZHJGK-UHFFFAOYSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)pyrrolidine-3-carboxylic acid
CID 117494343
5-(5-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117455175
5-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117482600
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491074
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)pyrrolidine-3-carboxylic acid
CID 117416809
5-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine-3-carboxylic acid
CID 117412401

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid (CID 117496723) is 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc(Br)cc3c2OCC3)C1.
What is the InChIKey of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is MWUIIZQZXZHJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-9-3-7-1-2-18-12(7)10(5-9)11-4-8(6-15-11)13(16)17/h3,5,8,11,15H,1-2,4,6H2,(H,16,17).
What are the key properties of 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid?
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117496723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).