1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

C15H14BrNO4 — CID 120689208

IUPAC1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCC(C(=O)O)C3)oc12
InChIInChI=1S/C15H14BrNO4/c1-8-4-11(16)5-10-6-12(21-13(8)10)14(18)17-3-2-9(7-17)15(19)20/h4-6,9H,2-3,7H2,1H3,(H,19,20)
InChIKeyMEYVTYQUUIRHHN-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.05
Rot. Bonds2

About 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120689208) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120689208
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCC(C(=O)O)C3)oc12
InChIInChI=1S/C15H14BrNO4/c1-8-4-11(16)5-10-6-12(21-13(8)10)14(18)17-3-2-9(7-17)15(19)20/h4-6,9H,2-3,7H2,1H3,(H,19,20)
InChIKeyMEYVTYQUUIRHHN-UHFFFAOYSA-N
XLogP3.05
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
CID 120684604
6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120684556
3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120689675
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 99639026
1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031265
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877254
(3R)-1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 129415278
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 154750729
(5-bromo-7-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 115962562

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 120689208) is 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid is Cc1cc(Br)cc2cc(C(=O)N3CCC(C(=O)O)C3)oc12.
What is the InChIKey of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MEYVTYQUUIRHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-8-4-11(16)5-10-6-12(21-13(8)10)14(18)17-3-2-9(7-17)15(19)20/h4-6,9H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.18 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120689208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).