(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H13BrN2O4 — CID 115297354

IUPAC(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C12H13BrN2O4/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,4-5,14H2,(H,18,19)/t7-,10+/m1/s1
InChIKeyRZADGFXUUBCGKS-XCBNKYQSSA-N
MW329.15 g/mol
LogP0.69
Rot. Bonds2

About (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 115297354) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID115297354
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C12H13BrN2O4/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,4-5,14H2,(H,18,19)/t7-,10+/m1/s1
InChIKeyRZADGFXUUBCGKS-XCBNKYQSSA-N
XLogP0.69
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-(2-bromo-5-iodobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114027432
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
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
(2S)-1-(4,5-dibromothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152244
1-(3,6-dichloropyridazine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356897
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
(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid
CID 64713169

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 115297354) is (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is Nc1ccc(Br)c(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RZADGFXUUBCGKS-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H13BrN2O4/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,4-5,14H2,(H,18,19)/t7-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115297354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).