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

C14H15BrFNO4 — CID 63721201

IUPAC1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(Br)cc2F)CC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(15)4-11(12)16/h2-4,8,10H,5-7H2,1H3,(H,19,20)
InChIKeyGXRTUNWZUBSVSM-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.15
Rot. Bonds4

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

1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721201) 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]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721201
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(Br)cc2F)CC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(15)4-11(12)16/h2-4,8,10H,5-7H2,1H3,(H,19,20)
InChIKeyGXRTUNWZUBSVSM-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372045
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124592217
2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31564856
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63721201) is 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)COc2ccc(Br)cc2F)CC1C(=O)O.
What is the InChIKey of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GXRTUNWZUBSVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(15)4-11(12)16/h2-4,8,10H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.15, 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]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).