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

C12H11BrClNO4 — CID 114018207

IUPAC(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H11BrClNO4/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-/m0/s1
InChIKeyUQUXVKWXWJIWDP-UWVGGRQHSA-N
MW348.58 g/mol
LogP1.76
Rot. Bonds2

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

(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114018207) has the molecular formula C12H11BrClNO4 and a molecular weight of 348.58 g/mol. Its IUPAC name is (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114018207
Molecular FormulaC12H11BrClNO4
Molecular Weight348.58 g/mol
Exact Mass346.96
IUPAC Name(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H11BrClNO4/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-/m0/s1
InChIKeyUQUXVKWXWJIWDP-UWVGGRQHSA-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-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(2S,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741605
(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741579
(2R,4R)-1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001014
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741560

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 114018207) is (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is UQUXVKWXWJIWDP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H11BrClNO4/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-/m0/s1.
What are the key properties of (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-bromo-5-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 (2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114018207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).