1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid

C12H11BrFNO3 — CID 63006897

IUPAC1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C12H11BrFNO3/c13-8-1-2-10(14)9(5-8)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeySMTCXSRKPVIJAY-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.13
Rot. Bonds2

About 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid

1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63006897) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63006897
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C12H11BrFNO3/c13-8-1-2-10(14)9(5-8)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeySMTCXSRKPVIJAY-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328
(5-bromo-2-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678705
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 63006897) is 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(Br)ccc2F)C1.
What is the InChIKey of 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SMTCXSRKPVIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-8-1-2-10(14)9(5-8)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18).
What are the key properties of 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 316.13 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63006897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).