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

C12H11BrFNO3 — CID 94075853

IUPACmethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2F)C1
InChIInChI=1S/C12H11BrFNO3/c1-18-12(17)7-4-11(16)15(6-7)10-3-2-8(13)5-9(10)14/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1
InChIKeyBRAQMRWLHYRQDB-SSDOTTSWSA-N
MW316.13 g/mol
LogP2.11
Rot. Bonds2

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

methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075853) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075853
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Namemethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2F)C1
InChIInChI=1S/C12H11BrFNO3/c1-18-12(17)7-4-11(16)15(6-7)10-3-2-8(13)5-9(10)14/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1
InChIKeyBRAQMRWLHYRQDB-SSDOTTSWSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075853) is methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2F)C1.
What is the InChIKey of methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BRAQMRWLHYRQDB-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c1-18-12(17)7-4-11(16)15(6-7)10-3-2-8(13)5-9(10)14/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1.
What are the key properties of methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 316.13 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).