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

C13H14BrNO5 — CID 64714587

IUPAC(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1Br
InChIInChI=1S/C13H14BrNO5/c1-20-11-3-2-7(4-9(11)14)12(17)15-6-8(16)5-10(15)13(18)19/h2-4,8,10,16H,5-6H2,1H3,(H,18,19)/t8-,10-/m0/s1
InChIKeySDGKLZYNDWIVNH-WPRPVWTQSA-N
MW344.16 g/mol
LogP1.12
Rot. Bonds3

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

(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714587) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714587
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1Br
InChIInChI=1S/C13H14BrNO5/c1-20-11-3-2-7(4-9(11)14)12(17)15-6-8(16)5-10(15)13(18)19/h2-4,8,10,16H,5-6H2,1H3,(H,18,19)/t8-,10-/m0/s1
InChIKeySDGKLZYNDWIVNH-WPRPVWTQSA-N
XLogP1.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
CID 122558346
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
methyl 4-hydroxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylate
CID 115971048
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714587) is (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is COc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)cc1Br.
What is the InChIKey of (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SDGKLZYNDWIVNH-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-20-11-3-2-7(4-9(11)14)12(17)15-6-8(16)5-10(15)13(18)19/h2-4,8,10,16H,5-6H2,1H3,(H,18,19)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 344.16 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-bromo-4-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).