ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C13H13BrFNO3 — CID 94075855

IUPACethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H13BrFNO3/c1-2-19-13(18)8-5-12(17)16(7-8)11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3/t8-/m1/s1
InChIKeyMQLNNHFHYCLNIF-MRVPVSSYSA-N
MW330.15 g/mol
LogP2.50
Rot. Bonds3

About ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075855) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075855
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Nameethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H13BrFNO3/c1-2-19-13(18)8-5-12(17)16(7-8)11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3/t8-/m1/s1
InChIKeyMQLNNHFHYCLNIF-MRVPVSSYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075855) is ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2F)C1.
What is the InChIKey of ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MQLNNHFHYCLNIF-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-2-19-13(18)8-5-12(17)16(7-8)11-4-3-9(14)6-10(11)15/h3-4,6,8H,2,5,7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 330.15 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).