(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid

C12H11BrFNO3 — CID 94917320

IUPAC(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C12H11BrFNO3/c13-8-1-2-9(10(14)5-8)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyCJHULMFEIGJLHU-ZETCQYMHSA-N
MW316.13 g/mol
LogP2.13
Rot. Bonds2

About (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid

(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 94917320) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID94917320
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C12H11BrFNO3/c13-8-1-2-9(10(14)5-8)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)/t7-/m0/s1
InChIKeyCJHULMFEIGJLHU-ZETCQYMHSA-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)pyrrolidine-3-carboxylic acid
CID 63006897
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
CID 79879444
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 113402341
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 94917320) is (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CJHULMFEIGJLHU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-8-1-2-9(10(14)5-8)11(16)15-4-3-7(6-15)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)/t7-/m0/s1.
What are the key properties of (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(4-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 (3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94917320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).