ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate

C8H12BrNO3 — CID 14257595

IUPACethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate
SMILESCCOC(=O)CN1CCC(Br)C1=O
InChIInChI=1S/C8H12BrNO3/c1-2-13-7(11)5-10-4-3-6(9)8(10)12/h6H,2-5H2,1H3
InChIKeyMPRWQADZAJHZQN-UHFFFAOYSA-N
MW250.09 g/mol
LogP0.55
Rot. Bonds3

About ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate

ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate (PubChem CID 14257595) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate
PubChem CID14257595
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Nameethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate
SMILESCCOC(=O)CN1CCC(Br)C1=O
InChIInChI=1S/C8H12BrNO3/c1-2-13-7(11)5-10-4-3-6(9)8(10)12/h6H,2-5H2,1H3
InChIKeyMPRWQADZAJHZQN-UHFFFAOYSA-N
XLogP0.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 50.55
H-Bond Donors ≤ 50
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 ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate (CID 14257595) is ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate is CCOC(=O)CN1CCC(Br)C1=O.
What is the InChIKey of ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate?
The InChIKey is MPRWQADZAJHZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-2-13-7(11)5-10-4-3-6(9)8(10)12/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate?
ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate has a molecular weight of 250.09 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-oxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 14257595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).