1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid

C14H16BrNO3 — CID 113396644

IUPAC1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC2(C)C(=O)O)ccc1Br
InChIInChI=1S/C14H16BrNO3/c1-9-8-10(4-5-11(9)15)12(17)16-7-3-6-14(16,2)13(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyASWPOSUNACWJBO-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.84
Rot. Bonds2

About 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid

1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 113396644) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID113396644
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC2(C)C(=O)O)ccc1Br
InChIInChI=1S/C14H16BrNO3/c1-9-8-10(4-5-11(9)15)12(17)16-7-3-6-14(16,2)13(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyASWPOSUNACWJBO-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142
1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 65349172
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(4-bromo-3-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103855287
1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 79685652
1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114558542
ethyl 1-(4-fluoro-3-methylbenzoyl)-2-methylpiperidine-2-carboxylate
CID 46942874
1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115368656
2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
CID 104595426
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595385
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid (CID 113396644) is 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid is Cc1cc(C(=O)N2CCCC2(C)C(=O)O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ASWPOSUNACWJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-8-10(4-5-11(9)15)12(17)16-7-3-6-14(16,2)13(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113396644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).