1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid

C13H13BrClNO4 — CID 63030929

IUPAC1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H13BrClNO4/c14-9-1-2-11(10(15)5-9)20-7-12(17)16-4-3-8(6-16)13(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19)
InChIKeyGMAUGTABVMIHNS-UHFFFAOYSA-N
MW362.61 g/mol
LogP2.41
Rot. Bonds4

About 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030929) has the molecular formula C13H13BrClNO4 and a molecular weight of 362.61 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63030929
Molecular FormulaC13H13BrClNO4
Molecular Weight362.61 g/mol
Exact Mass360.97
IUPAC Name1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H13BrClNO4/c14-9-1-2-11(10(15)5-9)20-7-12(17)16-4-3-8(6-16)13(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19)
InChIKeyGMAUGTABVMIHNS-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 66264562
1-[2-(2,6-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119354980
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one
CID 47006993
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
(3S)-1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide
CID 97141170
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone
CID 154755220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 63030929) is 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)COc2ccc(Br)cc2Cl)C1.
What is the InChIKey of 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GMAUGTABVMIHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO4/c14-9-1-2-11(10(15)5-9)20-7-12(17)16-4-3-8(6-16)13(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19).
What are the key properties of 1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.61 g/mol, XLogP of 2.41, 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-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).