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

C14H16BrNO3 — CID 79364288

IUPAC1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C14H16BrNO3/c1-8-10(4-3-5-12(8)15)13(17)16-7-6-11(9(16)2)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyZRSOIYONKCQVHI-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.69
Rot. Bonds2

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

1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79364288) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79364288
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Br)cccc1C(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C14H16BrNO3/c1-8-10(4-3-5-12(8)15)13(17)16-7-6-11(9(16)2)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyZRSOIYONKCQVHI-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

3-(4-bromophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3496742
2-(6-Bromo-3-oxoisoindolin-1-yl)acetic acid
CID 3095114
4-(5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
CID 840417
4-Bromo-2-methylisoindolin-1-one
CID 21907534
7-Bromo-2-methylisoindolin-1-one
CID 71306073
1-(3-bromobenzoyl)azetidine-3-carboxylic Acid
CID 3793855
3-bromo-2-methyl-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]benzamide
CID 65572146
1-(4-Bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 43629561
4-Bromo-2-butyl-1H-isoindole-1,3(2H)-dione
CID 71342941
(2-bromophenyl)-[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 124049918
2-(5-bromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 2836364
2-bromo-6-methyl-N,N-di(propan-2-yl)benzamide
CID 134860327

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79364288) is 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid is Cc1c(Br)cccc1C(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZRSOIYONKCQVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8-10(4-3-5-12(8)15)13(17)16-7-6-11(9(16)2)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(3-bromo-2-methylbenzoyl)-2-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-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).