(2S)-4,4-dibromopyrrolidine-2-carboxylic acid

C5H7Br2NO2 — CID 118556708

IUPAC(2S)-4,4-dibromopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(Br)(Br)CN1
InChIInChI=1S/C5H7Br2NO2/c6-5(7)1-3(4(9)10)8-2-5/h3,8H,1-2H2,(H,9,10)/t3-/m0/s1
InChIKeyKXUUDJPSSHWMDZ-VKHMYHEASA-N
MW272.92 g/mol
LogP0.92
Rot. Bonds1

About (2S)-4,4-dibromopyrrolidine-2-carboxylic acid

(2S)-4,4-dibromopyrrolidine-2-carboxylic acid (PubChem CID 118556708) has the molecular formula C5H7Br2NO2 and a molecular weight of 272.92 g/mol. Its IUPAC name is (2S)-4,4-dibromopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-dibromopyrrolidine-2-carboxylic acid
PubChem CID118556708
Molecular FormulaC5H7Br2NO2
Molecular Weight272.92 g/mol
Exact Mass270.88
IUPAC Name(2S)-4,4-dibromopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(Br)(Br)CN1
InChIInChI=1S/C5H7Br2NO2/c6-5(7)1-3(4(9)10)8-2-5/h3,8H,1-2H2,(H,9,10)/t3-/m0/s1
InChIKeyKXUUDJPSSHWMDZ-VKHMYHEASA-N
XLogP0.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.92
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dibromopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-dibromopyrrolidine-2-carboxylic acid (CID 118556708) is (2S)-4,4-dibromopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-dibromopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-dibromopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(Br)(Br)CN1.
What is the InChIKey of (2S)-4,4-dibromopyrrolidine-2-carboxylic acid?
The InChIKey is KXUUDJPSSHWMDZ-VKHMYHEASA-N. The full InChI is InChI=1S/C5H7Br2NO2/c6-5(7)1-3(4(9)10)8-2-5/h3,8H,1-2H2,(H,9,10)/t3-/m0/s1.
What are the key properties of (2S)-4,4-dibromopyrrolidine-2-carboxylic acid?
(2S)-4,4-dibromopyrrolidine-2-carboxylic acid has a molecular weight of 272.92 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dibromopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118556708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).