(2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid

C11H11BrN2O3 — CID 14442450

IUPAC(2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Nc2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C11H11BrN2O3/c12-6-1-3-7(4-2-6)13-8-5-9(11(16)17)14-10(8)15/h1-4,8-9,13H,5H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyBCGDLWZFWHAKBI-IUCAKERBSA-N
MW299.12 g/mol
LogP1.20
Rot. Bonds3

About (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 14442450) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID14442450
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name(2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Nc2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C11H11BrN2O3/c12-6-1-3-7(4-2-6)13-8-5-9(11(16)17)14-10(8)15/h1-4,8-9,13H,5H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyBCGDLWZFWHAKBI-IUCAKERBSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3124662
[2-(2-Bromoanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3886690
N-(4-Anilino-1-carboxy-4-oxobutyl)-L-alanyl-L-proline
CID 20834249
(2S)-2-amino-5-[[(2S)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 44222095
4-(4-Aminoanilino)-5-oxoproline
CID 6350655
(2S)-2-amino-5-[[(2R)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 44222807
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
(2S)-2-{[(4-bromophenyl)carbamoyl]amino} pentanoic acid
CID 71569491
N-(4-bromophenyl)pyrrolidine-2-carboxamide hydrochloride
CID 42933729
[2-(4-Bromoanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 4601352
2-(4-bromoanilino)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155536294
(2s,4s)-4-amino-N-(4-fluoro-phenyl)pyroglutamic acid
CID 163204090

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid (CID 14442450) is (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Nc2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is BCGDLWZFWHAKBI-IUCAKERBSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c12-6-1-3-7(4-2-6)13-8-5-9(11(16)17)14-10(8)15/h1-4,8-9,13H,5H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 299.12 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-bromoanilino)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14442450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).