1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid

C15H18BrNO3 — CID 102785203

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CC2Cc3cc(Br)ccc3O2)C1C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-9-4-5-17(14(9)15(18)19)8-12-7-10-6-11(16)2-3-13(10)20-12/h2-3,6,9,12,14H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyLIEBQCRCVTVJFA-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.55
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102785203) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102785203
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(CC2Cc3cc(Br)ccc3O2)C1C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-9-4-5-17(14(9)15(18)19)8-12-7-10-6-11(16)2-3-13(10)20-12/h2-3,6,9,12,14H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyLIEBQCRCVTVJFA-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072356
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol
CID 116637752
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316871
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104875531
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672365
1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 135128482
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
CID 66359974
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115300607
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
CID 105352678

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102785203) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(CC2Cc3cc(Br)ccc3O2)C1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is LIEBQCRCVTVJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-9-4-5-17(14(9)15(18)19)8-12-7-10-6-11(16)2-3-13(10)20-12/h2-3,6,9,12,14H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102785203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).