(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H11BrFNO4 — CID 63841964

IUPAC(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-7-1-6(2-8(14)3-7)11(17)15-5-9(16)4-10(15)12(18)19/h1-3,9-10,16H,4-5H2,(H,18,19)/t9-,10+/m1/s1
InChIKeyRHYPKSXWZSURHZ-ZJUUUORDSA-N
MW332.13 g/mol
LogP1.25
Rot. Bonds2

About (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63841964) has the molecular formula C12H11BrFNO4 and a molecular weight of 332.13 g/mol. Its IUPAC name is (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63841964
Molecular FormulaC12H11BrFNO4
Molecular Weight332.13 g/mol
Exact Mass330.99
IUPAC Name(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-7-1-6(2-8(14)3-7)11(17)15-5-9(16)4-10(15)12(18)19/h1-3,9-10,16H,4-5H2,(H,18,19)/t9-,10+/m1/s1
InChIKeyRHYPKSXWZSURHZ-ZJUUUORDSA-N
XLogP1.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
4-hydroxy-1-(2,4,6-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 65101284
(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137360
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
1-(3-bromo-5-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426990
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741579
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65499028
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
1-(3-bromo-5-fluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741784

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 63841964) is (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RHYPKSXWZSURHZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H11BrFNO4/c13-7-1-6(2-8(14)3-7)11(17)15-5-9(16)4-10(15)12(18)19/h1-3,9-10,16H,4-5H2,(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 332.13 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63841964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).