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

C12H11BrINO4 — CID 114027432

IUPAC(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H11BrINO4/c13-9-2-1-6(14)3-8(9)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10+/m1/s1
InChIKeyCOFSTLMWEHEKIT-XCBNKYQSSA-N
MW440.03 g/mol
LogP1.71
Rot. Bonds2

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

(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114027432) has the molecular formula C12H11BrINO4 and a molecular weight of 440.03 g/mol. Its IUPAC name is (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114027432
Molecular FormulaC12H11BrINO4
Molecular Weight440.03 g/mol
Exact Mass438.89
IUPAC Name(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H11BrINO4/c13-9-2-1-6(14)3-8(9)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10+/m1/s1
InChIKeyCOFSTLMWEHEKIT-XCBNKYQSSA-N
XLogP1.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 115297354
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid
CID 64713169
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
CID 107732268
(2S)-1-(4,5-dibromothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152244
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
(2R,4R)-4-hydroxy-1-(2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 30055184
(2R,4R)-1-(2,6-dichloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036820
(2S,4S)-1-(5-chlorofuran-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28790231

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 114027432) is (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(I)ccc1Br.
What is the InChIKey of (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is COFSTLMWEHEKIT-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H11BrINO4/c13-9-2-1-6(14)3-8(9)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 440.03 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114027432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).