(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid

C9H9BrN2O4 — CID 154959044

IUPAC(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2C(=O)C=C(Br)C2=O)CN1
InChIInChI=1S/C9H9BrN2O4/c10-5-2-7(13)12(8(5)14)4-1-6(9(15)16)11-3-4/h2,4,6,11H,1,3H2,(H,15,16)/t4-,6-/m0/s1
InChIKeyDBZWEXLZQMGZIN-NJGYIYPDSA-N
MW289.09 g/mol
LogP-0.55
Rot. Bonds2

About (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 154959044) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.09 g/mol. Its IUPAC name is (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID154959044
Molecular FormulaC9H9BrN2O4
Molecular Weight289.09 g/mol
Exact Mass287.97
IUPAC Name(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2C(=O)C=C(Br)C2=O)CN1
InChIInChI=1S/C9H9BrN2O4/c10-5-2-7(13)12(8(5)14)4-1-6(9(15)16)11-3-4/h2,4,6,11H,1,3H2,(H,15,16)/t4-,6-/m0/s1
InChIKeyDBZWEXLZQMGZIN-NJGYIYPDSA-N
XLogP-0.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,5S)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
CID 121396524
4-amino-1-[(E)-3-carboxyprop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 143148065
4-amino-1-[(Z)-3-carboxyprop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 143148077
(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 154958391
(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154959040
(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 163593799
(2S,4S)-4-[[(E)-3-bromo-3-carboxyprop-2-enoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 164125675
2-[(3R,5R)-5-(aminomethyl)-3-(2,5-dioxopyrrol-1-yl)-2-oxopyrrolidin-1-yl]acetic acid
CID 171472379

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid (CID 154959044) is (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2C(=O)C=C(Br)C2=O)CN1.
What is the InChIKey of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is DBZWEXLZQMGZIN-NJGYIYPDSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c10-5-2-7(13)12(8(5)14)4-1-6(9(15)16)11-3-4/h2,4,6,11H,1,3H2,(H,15,16)/t4-,6-/m0/s1.
What are the key properties of (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 289.09 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154959044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).