1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C12H11BrFNO3 — CID 62875502

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H11BrFNO3/c13-8-1-2-9(14)7(5-8)6-15-10(12(17)18)3-4-11(15)16/h1-2,5,10H,3-4,6H2,(H,17,18)
InChIKeyDMBQSHJZNGWEHZ-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.16
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 62875502) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID62875502
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H11BrFNO3/c13-8-1-2-9(14)7(5-8)6-15-10(12(17)18)3-4-11(15)16/h1-2,5,10H,3-4,6H2,(H,17,18)
InChIKeyDMBQSHJZNGWEHZ-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354706
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
1-[(3-cyano-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107118635
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
1-[(4-carbamoyl-2-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 114484309
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103
(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 138013376
5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 57408716
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 62875502) is 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)C1CCC(=O)N1Cc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is DMBQSHJZNGWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-8-1-2-9(14)7(5-8)6-15-10(12(17)18)3-4-11(15)16/h1-2,5,10H,3-4,6H2,(H,17,18).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 316.13 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62875502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).