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

C12H11BrFNO4 — CID 114019641

IUPAC(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-8-3-6(1-2-9(8)14)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10-/m0/s1
InChIKeyFSFNVKZSMUABNT-XVKPBYJWSA-N
MW332.13 g/mol
LogP1.25
Rot. Bonds2

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

(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114019641) has the molecular formula C12H11BrFNO4 and a molecular weight of 332.13 g/mol. Its IUPAC name is (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114019641
Molecular FormulaC12H11BrFNO4
Molecular Weight332.13 g/mol
Exact Mass330.99
IUPAC Name(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-8-3-6(1-2-9(8)14)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10-/m0/s1
InChIKeyFSFNVKZSMUABNT-XVKPBYJWSA-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

Analyze (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-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)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714587
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
4-hydroxy-1-(2,4,6-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 65101284
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128984131
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 114019641) is (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is FSFNVKZSMUABNT-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H11BrFNO4/c13-8-3-6(1-2-9(8)14)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-bromo-4-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,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114019641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).