1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid

C14H15BrFNO4 — CID 79372045

IUPAC1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO4/c1-8-10(14(19)20)4-5-17(8)13(18)7-21-12-3-2-9(15)6-11(12)16/h2-3,6,8,10H,4-5,7H2,1H3,(H,19,20)
InChIKeyMCVAOEYOVJOPMW-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.29
Rot. Bonds4

About 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372045) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372045
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO4/c1-8-10(14(19)20)4-5-17(8)13(18)7-21-12-3-2-9(15)6-11(12)16/h2-3,6,8,10H,4-5,7H2,1H3,(H,19,20)
InChIKeyMCVAOEYOVJOPMW-UHFFFAOYSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124702240
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 79364360
(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116506
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
4-[2-(4-bromo-2-fluorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600651
1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372035
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79372045) is 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MCVAOEYOVJOPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-8-10(14(19)20)4-5-17(8)13(18)7-21-12-3-2-9(15)6-11(12)16/h2-3,6,8,10H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).