ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate

C13H15BrFNO2 — CID 168513153

IUPACethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate
SMILESCCOC(=O)c1cc(F)c(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H15BrFNO2/c1-2-18-13(17)9-7-10(14)12(11(15)8-9)16-5-3-4-6-16/h7-8H,2-6H2,1H3
InChIKeyJRTZBFVDFRBXMT-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.37
Rot. Bonds3

About ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate

ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate (PubChem CID 168513153) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate
PubChem CID168513153
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Nameethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate
SMILESCCOC(=O)c1cc(F)c(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H15BrFNO2/c1-2-18-13(17)9-7-10(14)12(11(15)8-9)16-5-3-4-6-16/h7-8H,2-6H2,1H3
InChIKeyJRTZBFVDFRBXMT-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate (CID 168513153) is ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate is CCOC(=O)c1cc(F)c(N2CCCC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is JRTZBFVDFRBXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-2-18-13(17)9-7-10(14)12(11(15)8-9)16-5-3-4-6-16/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate?
ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 316.17 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-fluoro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 168513153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).