1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid

C14H17BrFNO2 — CID 82974100

IUPAC1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(Br)cc1F)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H17BrFNO2/c1-9(11-5-4-10(15)8-12(11)16)17-7-3-6-14(17,2)13(18)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyJXGMWSODCXNJJE-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.59
Rot. Bonds3

About 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid

1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 82974100) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID82974100
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(Br)cc1F)N1CCCC1(C)C(=O)O
InChIInChI=1S/C14H17BrFNO2/c1-9(11-5-4-10(15)8-12(11)16)17-7-3-6-14(17,2)13(18)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyJXGMWSODCXNJJE-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid (CID 82974100) is 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid is CC(c1ccc(Br)cc1F)N1CCCC1(C)C(=O)O.
What is the InChIKey of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is JXGMWSODCXNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-9(11-5-4-10(15)8-12(11)16)17-7-3-6-14(17,2)13(18)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82974100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).