1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C13H15BrFNO2 — CID 63148012

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H15BrFNO2/c1-13(12(17)18)4-5-16(8-13)7-9-2-3-11(15)10(14)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyFFHWEJHQEUVKMU-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.88
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63148012) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63148012
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H15BrFNO2/c1-13(12(17)18)4-5-16(8-13)7-9-2-3-11(15)10(14)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyFFHWEJHQEUVKMU-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63148012) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FFHWEJHQEUVKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-13(12(17)18)4-5-16(8-13)7-9-2-3-11(15)10(14)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).