1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

C13H13BrFNO3 — CID 114558542

IUPAC1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H13BrFNO3/c1-13(12(18)19)6-3-7-16(13)11(17)10-8(14)4-2-5-9(10)15/h2,4-5H,3,6-7H2,1H3,(H,18,19)
InChIKeyMQYZWTHYCVWNAB-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.67
Rot. Bonds2

About 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 114558542) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID114558542
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H13BrFNO3/c1-13(12(18)19)6-3-7-16(13)11(17)10-8(14)4-2-5-9(10)15/h2,4-5H,3,6-7H2,1H3,(H,18,19)
InChIKeyMQYZWTHYCVWNAB-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
(2-bromo-6-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113257009
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107627474
1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 122108920
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115297368
1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 69062808
4-(2-bromo-6-fluorobenzoyl)piperazine-1-sulfonamide
CID 115678904
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
(2-bromo-6-fluorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647340

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (CID 114558542) is 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is MQYZWTHYCVWNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-13(12(18)19)6-3-7-16(13)11(17)10-8(14)4-2-5-9(10)15/h2,4-5H,3,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 330.15 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114558542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).