2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid

C14H16BrNO3 — CID 81109714

IUPAC2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(Br)c(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16BrNO3/c1-9-4-5-12(15)11(7-9)14(19)16-6-2-3-10(16)8-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyXGJABUUJEDHJCJ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.84
Rot. Bonds3

About 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 81109714) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID81109714
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(Br)c(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16BrNO3/c1-9-4-5-12(15)11(7-9)14(19)16-6-2-3-10(16)8-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyXGJABUUJEDHJCJ-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 65460813
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 61011217
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61372529
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid (CID 81109714) is 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid is Cc1ccc(Br)c(C(=O)N2CCCC2CC(=O)O)c1.
What is the InChIKey of 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is XGJABUUJEDHJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-4-5-12(15)11(7-9)14(19)16-6-2-3-10(16)8-13(17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 326.19 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 81109714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).