1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C15H18BrNO4 — CID 79372329

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H18BrNO4/c1-9-11(15(18)19)2-3-17(9)8-10-6-13-14(7-12(10)16)21-5-4-20-13/h6-7,9,11H,2-5,8H2,1H3,(H,18,19)
InChIKeyRYGUBHOXPNDKTE-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.52
Rot. Bonds3

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372329) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372329
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H18BrNO4/c1-9-11(15(18)19)2-3-17(9)8-10-6-13-14(7-12(10)16)21-5-4-20-13/h6-7,9,11H,2-5,8H2,1H3,(H,18,19)
InChIKeyRYGUBHOXPNDKTE-UHFFFAOYSA-N
XLogP2.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79372329) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RYGUBHOXPNDKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-9-11(15(18)19)2-3-17(9)8-10-6-13-14(7-12(10)16)21-5-4-20-13/h6-7,9,11H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).