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

C12H11BrFNO3 — CID 61137360

IUPAC(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO3/c13-8-4-7(5-9(14)6-8)11(16)15-3-1-2-10(15)12(17)18/h4-6,10H,1-3H2,(H,17,18)/t10-/m0/s1
InChIKeyDJQKBGSGOIKPQG-JTQLQIEISA-N
MW316.13 g/mol
LogP2.28
Rot. Bonds2

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

(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 61137360) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID61137360
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO3/c13-8-4-7(5-9(14)6-8)11(16)15-3-1-2-10(15)12(17)18/h4-6,10H,1-3H2,(H,17,18)/t10-/m0/s1
InChIKeyDJQKBGSGOIKPQG-JTQLQIEISA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 123366521
1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 58290314
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
1-(3-bromo-5-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426990
(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80678250
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
2-(3-bromo-5-fluorobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890895
(3-bromo-5-fluorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 129380585
(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636147
1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741784
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 61137360) is (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DJQKBGSGOIKPQG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-8-4-7(5-9(14)6-8)11(16)15-3-1-2-10(15)12(17)18/h4-6,10H,1-3H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 316.13 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).