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

C13H16BrClN2O3 — CID 107324481

IUPAC3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H16BrClN2O3/c14-10-7-9(15)1-2-11(10)20-6-5-17-4-3-13(16,8-17)12(18)19/h1-2,7H,3-6,8,16H2,(H,18,19)
InChIKeyDLYITQBXUMISHY-UHFFFAOYSA-N
MW363.64 g/mol
LogP1.97
Rot. Bonds5

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

3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107324481) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID107324481
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H16BrClN2O3/c14-10-7-9(15)1-2-11(10)20-6-5-17-4-3-13(16,8-17)12(18)19/h1-2,7H,3-6,8,16H2,(H,18,19)
InChIKeyDLYITQBXUMISHY-UHFFFAOYSA-N
XLogP1.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324984
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116683883
3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324709
1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465
(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905237
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid
CID 81438776
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784523

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 107324481) is 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(CCOc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DLYITQBXUMISHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c14-10-7-9(15)1-2-11(10)20-6-5-17-4-3-13(16,8-17)12(18)19/h1-2,7H,3-6,8,16H2,(H,18,19).
What are the key properties of 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 363.64 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).