(2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate

C13H14BrNO3 — CID 2357103

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c14-11-5-3-4-10(8-11)13(17)18-9-12(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2
InChIKeyHGQVXCDPBJVJRH-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.23
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate (PubChem CID 2357103) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate
PubChem CID2357103
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H14BrNO3/c14-11-5-3-4-10(8-11)13(17)18-9-12(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2
InChIKeyHGQVXCDPBJVJRH-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate (CID 2357103) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate is O=C(OCC(=O)N1CCCC1)c1cccc(Br)c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate?
The InChIKey is HGQVXCDPBJVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-11-5-3-4-10(8-11)13(17)18-9-12(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate has a molecular weight of 312.16 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-bromobenzoate is sourced from PubChem (CID 2357103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).