1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid

C13H13BrClNO4 — CID 43092076

IUPAC1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H13BrClNO4/c14-9-6-8(15)3-4-11(9)20-7-12(17)16-5-1-2-10(16)13(18)19/h3-4,6,10H,1-2,5,7H2,(H,18,19)
InChIKeyYZDYDTALDUUHGH-UHFFFAOYSA-N
MW362.61 g/mol
LogP2.56
Rot. Bonds4

About 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid

1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 43092076) has the molecular formula C13H13BrClNO4 and a molecular weight of 362.61 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID43092076
Molecular FormulaC13H13BrClNO4
Molecular Weight362.61 g/mol
Exact Mass360.97
IUPAC Name1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H13BrClNO4/c14-9-6-8(15)3-4-11(9)20-7-12(17)16-5-1-2-10(16)13(18)19/h3-4,6,10H,1-2,5,7H2,(H,18,19)
InChIKeyYZDYDTALDUUHGH-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 66264562
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
1-[2-(2,4-difluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 43355976
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115150
(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366270
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid (CID 43092076) is 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YZDYDTALDUUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO4/c14-9-6-8(15)3-4-11(9)20-7-12(17)16-5-1-2-10(16)13(18)19/h3-4,6,10H,1-2,5,7H2,(H,18,19).
What are the key properties of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid?
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.61 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43092076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).