1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid

C8H12BrNO4 — CID 172854338

IUPAC1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(CBr)N1CCCC1(CO)C(=O)O
InChIInChI=1S/C8H12BrNO4/c9-4-6(12)10-3-1-2-8(10,5-11)7(13)14/h11H,1-5H2,(H,13,14)
InChIKeyYMLLYOYRROZIQG-UHFFFAOYSA-N
MW266.09 g/mol
LogP-0.18
Rot. Bonds3

About 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid

1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 172854338) has the molecular formula C8H12BrNO4 and a molecular weight of 266.09 g/mol. Its IUPAC name is 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID172854338
Molecular FormulaC8H12BrNO4
Molecular Weight266.09 g/mol
Exact Mass264.99
IUPAC Name1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(CBr)N1CCCC1(CO)C(=O)O
InChIInChI=1S/C8H12BrNO4/c9-4-6(12)10-3-1-2-8(10,5-11)7(13)14/h11H,1-5H2,(H,13,14)
InChIKeyYMLLYOYRROZIQG-UHFFFAOYSA-N
XLogP-0.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid (CID 172854338) is 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid is O=C(CBr)N1CCCC1(CO)C(=O)O.
What is the InChIKey of 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YMLLYOYRROZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO4/c9-4-6(12)10-3-1-2-8(10,5-11)7(13)14/h11H,1-5H2,(H,13,14).
What are the key properties of 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid?
1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 266.09 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoacetyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172854338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).