1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid

C13H14BrNO4 — CID 63031622

IUPAC1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COc2cccc(Br)c2)C1
InChIInChI=1S/C13H14BrNO4/c14-10-2-1-3-11(6-10)19-8-12(16)15-5-4-9(7-15)13(17)18/h1-3,6,9H,4-5,7-8H2,(H,17,18)
InChIKeyIKWZQPPSAOVNJQ-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.76
Rot. Bonds4

About 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031622) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63031622
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COc2cccc(Br)c2)C1
InChIInChI=1S/C13H14BrNO4/c14-10-2-1-3-11(6-10)19-8-12(16)15-5-4-9(7-15)13(17)18/h1-3,6,9H,4-5,7-8H2,(H,17,18)
InChIKeyIKWZQPPSAOVNJQ-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372711
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
1-(2-pyridin-3-yloxyacetyl)pyrrolidine-3-carboxylic acid
CID 119353905
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
1-[2-(2,6-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119354980
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 9018061
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
1-[2-(4-cyanophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031118
1-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 119354069
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 63031622) is 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)COc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IKWZQPPSAOVNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-2-1-3-11(6-10)19-8-12(16)15-5-4-9(7-15)13(17)18/h1-3,6,9H,4-5,7-8H2,(H,17,18).
What are the key properties of 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).