1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid

C14H16BrNO4 — CID 115368656

IUPAC1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-14(13(18)19)6-3-7-16(14)12(17)10-5-4-9(15)8-11(10)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyXCBFOFJTOQVZNL-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid

1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 115368656) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID115368656
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-14(13(18)19)6-3-7-16(14)12(17)10-5-4-9(15)8-11(10)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyXCBFOFJTOQVZNL-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-methoxyphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 113296065
1-(2-methoxy-5-methylbenzoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595293
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154745102
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
(4-bromo-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 78987496
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid (CID 115368656) is 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid is COc1cc(Br)ccc1C(=O)N1CCCC1(C)C(=O)O.
What is the InChIKey of 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XCBFOFJTOQVZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-14(13(18)19)6-3-7-16(14)12(17)10-5-4-9(15)8-11(10)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115368656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).