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

C12H11BrN2O5 — CID 163593799

IUPAC(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CC(N2C(=O)C=C(Br)C2=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11BrN2O5/c1-2-9(16)14-5-6(3-8(14)12(19)20)15-10(17)4-7(13)11(15)18/h2,4,6,8H,1,3,5H2,(H,19,20)/t6?,8-/m0/s1
InChIKeyWDKCQBGECUFJBD-XDKWHASVSA-N
MW343.13 g/mol
LogP-0.13
Rot. Bonds3

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

(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid (PubChem CID 163593799) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
PubChem CID163593799
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid
SMILESC=CC(=O)N1CC(N2C(=O)C=C(Br)C2=O)C[C@H]1C(=O)O
InChIInChI=1S/C12H11BrN2O5/c1-2-9(16)14-5-6(3-8(14)12(19)20)15-10(17)4-7(13)11(15)18/h2,4,6,8H,1,3,5H2,(H,19,20)/t6?,8-/m0/s1
InChIKeyWDKCQBGECUFJBD-XDKWHASVSA-N
XLogP-0.13
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid (CID 163593799) is (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid is C=CC(=O)N1CC(N2C(=O)C=C(Br)C2=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
The InChIKey is WDKCQBGECUFJBD-XDKWHASVSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c1-2-9(16)14-5-6(3-8(14)12(19)20)15-10(17)4-7(13)11(15)18/h2,4,6,8H,1,3,5H2,(H,19,20)/t6?,8-/m0/s1.
What are the key properties of (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid?
(2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid has a molecular weight of 343.13 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-bromo-2,5-dioxopyrrol-1-yl)-1-prop-2-enoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163593799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).