1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H11BrClNO4 — CID 43805416

IUPAC1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H11BrClNO4/c13-6-1-2-8(9(14)3-6)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)
InChIKeyKZTSIDHXMNBORQ-UHFFFAOYSA-N
MW348.58 g/mol
LogP1.76
Rot. Bonds2

About 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43805416) has the molecular formula C12H11BrClNO4 and a molecular weight of 348.58 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43805416
Molecular FormulaC12H11BrClNO4
Molecular Weight348.58 g/mol
Exact Mass346.96
IUPAC Name1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H11BrClNO4/c13-6-1-2-8(9(14)3-6)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)
InChIKeyKZTSIDHXMNBORQ-UHFFFAOYSA-N
XLogP1.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
(2R,4R)-1-(2,6-dichloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036820
(4-bromo-2-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66051419
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
(2S,4S)-1-(5-chlorofuran-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28790231
(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 115297354

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 43805416) is 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KZTSIDHXMNBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO4/c13-6-1-2-8(9(14)3-6)11(17)15-5-7(16)4-10(15)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19).
What are the key properties of 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 348.58 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43805416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).