1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C14H16BrNO3 — CID 81110258

IUPAC1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)c(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H16BrNO3/c1-9-3-4-11(15)10(7-9)12(17)16-6-5-14(2,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeySSRAXFXOZNXATN-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.69
Rot. Bonds2

About 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 81110258) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID81110258
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)c(C(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C14H16BrNO3/c1-9-3-4-11(15)10(7-9)12(17)16-6-5-14(2,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeySSRAXFXOZNXATN-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81110144
1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 81110769
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81112363
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114036696
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124682211
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 81110258) is 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is Cc1ccc(Br)c(C(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SSRAXFXOZNXATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-3-4-11(15)10(7-9)12(17)16-6-5-14(2,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81110258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).