1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

C12H10BrF2NO3 — CID 167793126

IUPAC1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cccc(Br)c1F)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H10BrF2NO3/c13-8-3-1-2-7(9(8)14)10(17)16-5-4-12(15,6-16)11(18)19/h1-3H,4-6H2,(H,18,19)
InChIKeyMCQGMGFVBHYWEQ-UHFFFAOYSA-N
MW334.12 g/mol
LogP2.23
Rot. Bonds2

About 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 167793126) has the molecular formula C12H10BrF2NO3 and a molecular weight of 334.12 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID167793126
Molecular FormulaC12H10BrF2NO3
Molecular Weight334.12 g/mol
Exact Mass332.98
IUPAC Name1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cccc(Br)c1F)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H10BrF2NO3/c13-8-3-1-2-7(9(8)14)10(17)16-5-4-12(15,6-16)11(18)19/h1-3H,4-6H2,(H,18,19)
InChIKeyMCQGMGFVBHYWEQ-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107949155
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258529
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565
2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 107949001
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259234
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
3-fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731719
1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258766
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529797

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 167793126) is 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1cccc(Br)c1F)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is MCQGMGFVBHYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO3/c13-8-3-1-2-7(9(8)14)10(17)16-5-4-12(15,6-16)11(18)19/h1-3H,4-6H2,(H,18,19).
What are the key properties of 1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 334.12 g/mol, XLogP of 2.23, 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-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167793126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).